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ASINEX-ZINC04820151

 MMsINC code: MMs00374786
Type: Tautomer
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5389 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: 0.183675  Sterimol/B1: 3.034  Sterimol/B2: 3.07515  Sterimol/B3: 5.60232
  Sterimol/B4: 6.52122  Sterimol/L: 16.1089 
 
 Surface and Volume Properties
  Accessible surface: 583.813  Positive charged surface: 338.466  Negative charged surface: 245.348  Volume: 342.625
  Hydrophobic surface: 448.926  Hydrophilic surface: 134.887
 
 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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Parent related molecule:


MMs00374784
ASINEX-ZINC04820151