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ASINEX-ZINC00316452

 MMsINC code: MMs00117189
Type: Ionized
Formula: C20H16NO4-
SMILES:   o1c2cc(NC(=O)C3CC=CCC3C(=O)[O-])ccc2c2c1cccc2
InChI:   InChI=1/C20H17NO4/c22-19(15-6-1-2-7-16(15)20(23)24)21-12-9-10-14-13-5-3-4-8-17(13)25-18(14)11-12/h1-5,8-11,15-16H,6-7H2,(H,21,22)(H,23,24)/p-1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.351 g/mol  logS: -5.06673  SlogP: 2.8568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146516  Sterimol/B1: 2.78629  Sterimol/B2: 3.16707  Sterimol/B3: 4.25999
  Sterimol/B4: 4.70984  Sterimol/L: 18.341 
 
 Surface and Volume Properties
  Accessible surface: 559.794  Positive charged surface: 307.329  Negative charged surface: 242.157  Volume: 311.75
  Hydrophobic surface: 426.928  Hydrophilic surface: 132.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00117188
ASINEX-ZINC00316452