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ASINEX-ZINC04820151

 MMsINC code: MMs00374784
Type: Neutral
Formula: C20H18ClNO5
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C20H18ClNO5/c1-27-10-9-22-17(13-3-2-4-15(23)11-13)16(19(25)20(22)26)18(24)12-5-7-14(21)8-6-12/h2-8,11,16-17,23H,9-10H2,1H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.819 g/mol  logS: -4.27592  SlogP: 2.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175376  Sterimol/B1: 2.39159  Sterimol/B2: 3.55972  Sterimol/B3: 4.90523
  Sterimol/B4: 10.829  Sterimol/L: 15.8648 
 
 Surface and Volume Properties
  Accessible surface: 622.728  Positive charged surface: 347.032  Negative charged surface: 275.696  Volume: 347.125
  Hydrophobic surface: 481.227  Hydrophilic surface: 141.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00374785
ASINEX-ZINC04820151


MMs00374786
ASINEX-ZINC04820151


MMs00374787
ASINEX-ZINC04820151


MMs00374788
ASINEX-ZINC04820151