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PUBCHEM-ZINC04521742

 MMsINC code: MMs03127915
Type: Neutral
Formula: C15H22O
SMILES:   O=C1CC(C)C2(CC(CCC2=C1)C(C)=C)C
InChI:   InChI=1/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.34 g/mol  logS: -4.66831  SlogP: 3.9042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271554  Sterimol/B1: 2.25197  Sterimol/B2: 2.85442  Sterimol/B3: 4.80234
  Sterimol/B4: 6.24687  Sterimol/L: 12.2503 
 
 Surface and Volume Properties
  Accessible surface: 433.415  Positive charged surface: 280.652  Negative charged surface: 152.762  Volume: 241.625
  Hydrophobic surface: 326.348  Hydrophilic surface: 107.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.