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PUBCHEM-ZINC05759840

 MMsINC code: MMs03373476
Type: Neutral
Formula: C10H18O
SMILES:   O1CCC(CC1CC(C)C)=C
InChI:   InChI=1/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h8,10H,3-7H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.02455  SlogP: 2.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149653  Sterimol/B1: 1.969  Sterimol/B2: 3.93031  Sterimol/B3: 4.05946
  Sterimol/B4: 4.74033  Sterimol/L: 11.8117 
 
 Surface and Volume Properties
  Accessible surface: 381.849  Positive charged surface: 284.423  Negative charged surface: 97.4266  Volume: 179.875
  Hydrophobic surface: 300.392  Hydrophilic surface: 81.457
 
 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.