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PUBCHEM-ZINC06031528

 MMsINC code: MMs03504095
Type: Neutral
Formula: C6H10O
SMILES:   O=C(C)C1CC1C
InChI:   InChI=1/C6H10O/c1-4-3-6(4)5(2)7/h4,6H,3H2,1-2H3/t4-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.75333  SlogP: 1.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164157  Sterimol/B1: 2.52923  Sterimol/B2: 2.99133  Sterimol/B3: 3.08619
  Sterimol/B4: 4.43372  Sterimol/L: 9.67647 
 
 Surface and Volume Properties
  Accessible surface: 292.985  Positive charged surface: 189.629  Negative charged surface: 103.356  Volume: 114.25
  Hydrophobic surface: 236.917  Hydrophilic surface: 56.068
 
 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.