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AURORAFEINCHEMIE-ZINC05302804

 MMsINC code: MMs00473566
Type: Neutral
Formula: C16H18ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NCCC(O)=O)C
InChI:   InChI=1/C16H18ClN3O4/c1-9(15(23)18-6-5-14(21)22)19-16(24)13-8-10-7-11(17)3-4-12(10)20(13)2/h3-4,7-9H,5-6H2,1-2H3,(H,18,23)(H,19,24)(H,21,22)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.79 g/mol  logS: -2.97967  SlogP: 1.9001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297781  Sterimol/B1: 2.32293  Sterimol/B2: 2.74759  Sterimol/B3: 4.91544
  Sterimol/B4: 7.4063  Sterimol/L: 19.6553 
 
 Surface and Volume Properties
  Accessible surface: 614.109  Positive charged surface: 346.139  Negative charged surface: 262.3  Volume: 313.375
  Hydrophobic surface: 416.218  Hydrophilic surface: 197.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00473567
AURORAFEINCHEMIE-ZINC05302804