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ENAMINE-ZINC06588702

 MMsINC code: MMs01679716
Type: Neutral
Formula: C6H6ClNO
SMILES:   Cl\C(=N/C)\c1occc1
InChI:   InChI=1/C6H6ClNO/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3/b8-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.573 g/mol  logS: -2.35737  SlogP: 1.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162809  Sterimol/B1: 2.37463  Sterimol/B2: 2.37548  Sterimol/B3: 3.03204
  Sterimol/B4: 4.36837  Sterimol/L: 10.4766 
 
 Surface and Volume Properties
  Accessible surface: 312.078  Positive charged surface: 160.592  Negative charged surface: 151.487  Volume: 128.375
  Hydrophobic surface: 226.876  Hydrophilic surface: 85.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  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: no related molecules available.