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ASINEX-ZINC04162387

 MMsINC code: MMs00313299
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8607 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: 0.0430627  Sterimol/B1: 3.54491  Sterimol/B2: 3.72872  Sterimol/B3: 4.59488
  Sterimol/B4: 4.70632  Sterimol/L: 16.2364 
 
 Surface and Volume Properties
  Accessible surface: 562.78  Positive charged surface: 308.442  Negative charged surface: 241.871  Volume: 308.5
  Hydrophobic surface: 438.108  Hydrophilic surface: 124.672
 
 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:


MMs00313298
ASINEX-ZINC04162387