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NCID-ZINC05045961

 MMsINC code: MMs02431446
Type: Neutral
Formula: C7H9ClO
SMILES:   ClC1C2CCC1CC2=O
InChI:   InChI=1/C7H9ClO/c8-7-4-1-2-5(7)6(9)3-4/h4-5,7H,1-3H2/t4-,5+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.601 g/mol  logS: -1.10312  SlogP: 2.0127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.709196  Sterimol/B1: 2.46229  Sterimol/B2: 2.78123  Sterimol/B3: 4.52124
  Sterimol/B4: 4.82189  Sterimol/L: 7.81185 
 
 Surface and Volume Properties
  Accessible surface: 297.777  Positive charged surface: 165.45  Negative charged surface: 132.326  Volume: 133.25
  Hydrophobic surface: 189.401  Hydrophilic surface: 108.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.