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PUBCHEM-ZINC05757640

 MMsINC code: MMs03372711
Type: Neutral
Formula: C7H12O
SMILES:   OC1CCCC=C1C
InChI:   InChI=1/C7H12O/c1-6-4-2-3-5-7(6)8/h4,7-8H,2-3,5H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.24673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.65852  SlogP: 1.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205163  Sterimol/B1: 2.96647  Sterimol/B2: 3.01345  Sterimol/B3: 3.32748
  Sterimol/B4: 4.01148  Sterimol/L: 8.76705 
 
 Surface and Volume Properties
  Accessible surface: 298.46  Positive charged surface: 214.343  Negative charged surface: 84.1169  Volume: 127.5
  Hydrophobic surface: 239.306  Hydrophilic surface: 59.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.