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PUBCHEM-ZINC02242644

 MMsINC code: MMs02884507
Type: Neutral
Formula: C7H12O
SMILES:   O=C1CC(CC1C)C
InChI:   InChI=1/C7H12O/c1-5-3-6(2)7(8)4-5/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.9551  SlogP: 1.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191161  Sterimol/B1: 2.6731  Sterimol/B2: 2.712  Sterimol/B3: 3.30588
  Sterimol/B4: 4.58858  Sterimol/L: 9.43511 
 
 Surface and Volume Properties
  Accessible surface: 305.89  Positive charged surface: 215.045  Negative charged surface: 90.8445  Volume: 128.25
  Hydrophobic surface: 219.329  Hydrophilic surface: 86.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.