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ACROSORGANICS-ZINC03860277

 MMsINC code: MMs00015328
Type: Neutral
Formula: C7H9ClO
SMILES:   ClC1C2CC(CC2)C1=O
InChI:   InChI=1/C7H9ClO/c8-6-4-1-2-5(3-4)7(6)9/h4-6H,1-3H2/t4-,5+,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.601 g/mol  logS: -1.42297  SlogP: 2.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.764277  Sterimol/B1: 2.48518  Sterimol/B2: 3.19323  Sterimol/B3: 3.63307
  Sterimol/B4: 4.91989  Sterimol/L: 7.62043 
 
 Surface and Volume Properties
  Accessible surface: 295.721  Positive charged surface: 163.861  Negative charged surface: 131.86  Volume: 131
  Hydrophobic surface: 194.949  Hydrophilic surface: 100.772
 
 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.