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ENAMINE-ZINC04933288

 MMsINC code: MMs01566498
Type: Neutral
Formula: C13H10ClN2O3-
SMILES:   Clc1ccc(N\N=C(\C)/c2occc2)cc1C(=O)[O-]
InChI:   InChI=1/C13H11ClN2O3/c1-8(12-3-2-6-19-12)15-16-9-4-5-11(14)10(7-9)13(17)18/h2-7,16H,1H3,(H,17,18)/p-1/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.687 g/mol  logS: -4.02878  SlogP: 2.1326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00814349  Sterimol/B1: 1.969  Sterimol/B2: 2.5946  Sterimol/B3: 2.74956
  Sterimol/B4: 6.84275  Sterimol/L: 15.7624 
 
 Surface and Volume Properties
  Accessible surface: 495.333  Positive charged surface: 207.037  Negative charged surface: 288.296  Volume: 244
  Hydrophobic surface: 384.545  Hydrophilic surface: 110.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01566499
ENAMINE-ZINC04933288