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PUBCHEM-ZINC05734493

 MMsINC code: MMs03364824
Type: Neutral
Formula: C14H24O
SMILES:   OC1(C2C(C=CCC2)C(CCC1)(C)C)C
InChI:   InChI=1/C14H24O/c1-13(2)9-6-10-14(3,15)12-8-5-4-7-11(12)13/h4,7,11-12,15H,5-6,8-10H2,1-3H3/t11-,12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -3.21308  SlogP: 3.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308533  Sterimol/B1: 3.44077  Sterimol/B2: 3.71661  Sterimol/B3: 3.74409
  Sterimol/B4: 6.12658  Sterimol/L: 9.82059 
 
 Surface and Volume Properties
  Accessible surface: 401.858  Positive charged surface: 299.157  Negative charged surface: 102.702  Volume: 228.125
  Hydrophobic surface: 311.692  Hydrophilic surface: 90.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.