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PUBCHEM-ZINC00281386

 MMsINC code: MMs02650090
Type: Neutral
Formula: C11H16O2
SMILES:   O1C(CC)=C(C)C(=O)C(C)=C1CC
InChI:   InChI=1/C11H16O2/c1-5-9-7(3)11(12)8(4)10(6-2)13-9/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.0067  SlogP: 2.9537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11108  Sterimol/B1: 2.08967  Sterimol/B2: 2.13448  Sterimol/B3: 3.90712
  Sterimol/B4: 6.20455  Sterimol/L: 10.9017 
 
 Surface and Volume Properties
  Accessible surface: 398.192  Positive charged surface: 254.95  Negative charged surface: 143.241  Volume: 193.625
  Hydrophobic surface: 319.439  Hydrophilic surface: 78.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.