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ENAMINE-ZINC05417109

 MMsINC code: MMs01610691
Type: Neutral
Formula: C14H10ClN2O3-
SMILES:   Clc1ccc(N\N=C\c2cc(O)ccc2)cc1C(=O)[O-]
InChI:   InChI=1/C14H11ClN2O3/c15-13-5-4-10(7-12(13)14(19)20)17-16-8-9-2-1-3-11(18)6-9/h1-8,17-18H,(H,19,20)/p-1/b16-8+

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Potential Energy
Epot(MMFF94)=58.2689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.698 g/mol  logS: -3.6091  SlogP: 1.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285585  Sterimol/B1: 2.58602  Sterimol/B2: 2.71243  Sterimol/B3: 2.81477
  Sterimol/B4: 5.55865  Sterimol/L: 16.7439 
 
 Surface and Volume Properties
  Accessible surface: 507.244  Positive charged surface: 228.839  Negative charged surface: 278.405  Volume: 251.5
  Hydrophobic surface: 337.208  Hydrophilic surface: 170.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01610692
ENAMINE-ZINC05417109