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PUBCHEM-ZINC02048865

 MMsINC code: MMs02865949
Type: Neutral
Formula: C15H26O
SMILES:   OC1(C2CC(CCC2(CCC1)C)C(C)=C)C
InChI:   InChI=1/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -4.3552  SlogP: 3.92  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217093  Sterimol/B1: 2.10937  Sterimol/B2: 4.46597  Sterimol/B3: 4.8579
  Sterimol/B4: 4.87667  Sterimol/L: 12.3279 
 
 Surface and Volume Properties
  Accessible surface: 437.207  Positive charged surface: 317.203  Negative charged surface: 120.005  Volume: 250
  Hydrophobic surface: 348.285  Hydrophilic surface: 88.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.