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PUBCHEM-ZINC05767327

 MMsINC code: MMs03380137
Type: Neutral
Formula: C10H16O
SMILES:   O1C(C)(C)C12CCC(=CC2)C
InChI:   InChI=1/C10H16O/c1-8-4-6-10(7-5-8)9(2,3)11-10/h4H,5-7H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -1.48711  SlogP: 2.6642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783874  Sterimol/B1: 3.06522  Sterimol/B2: 3.12375  Sterimol/B3: 3.49192
  Sterimol/B4: 3.73879  Sterimol/L: 11.0789 
 
 Surface and Volume Properties
  Accessible surface: 362.379  Positive charged surface: 249.031  Negative charged surface: 113.348  Volume: 173.125
  Hydrophobic surface: 324.249  Hydrophilic surface: 38.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.