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ENAMINE-ZINC06051841

 MMsINC code: MMs01651647
Type: Ionized
Formula: C10H4Cl2NO2-
SMILES:   Clc1cc(ccc1Cl)\C=C(/C#N)\C(=O)[O-]
InChI:   InChI=1/C10H5Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(5-13)10(14)15/h1-4H,(H,14,15)/p-1/b7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.053 g/mol  logS: -3.97609  SlogP: 1.65028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092021  Sterimol/B1: 2.43862  Sterimol/B2: 3.11257  Sterimol/B3: 3.66524
  Sterimol/B4: 6.00687  Sterimol/L: 13.0802 
 
 Surface and Volume Properties
  Accessible surface: 408.281  Positive charged surface: 119.307  Negative charged surface: 288.973  Volume: 196
  Hydrophobic surface: 255.459  Hydrophilic surface: 152.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01651646
ENAMINE-ZINC06051841