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PUBCHEM-ZINC02021426

 MMsINC code: MMs02856652
Type: Neutral
Formula: C6H6ClNO
SMILES:   Clc1n(ccc1)C(=O)C
InChI:   InChI=1/C6H6ClNO/c1-5(9)8-4-2-3-6(8)7/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.573 g/mol  logS: -1.16233  SlogP: 1.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270479  Sterimol/B1: 2.37395  Sterimol/B2: 2.37616  Sterimol/B3: 3.26577
  Sterimol/B4: 5.04814  Sterimol/L: 9.56752 
 
 Surface and Volume Properties
  Accessible surface: 301.343  Positive charged surface: 123.416  Negative charged surface: 177.927  Volume: 126.375
  Hydrophobic surface: 248.414  Hydrophilic surface: 52.929
 
 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.