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NCID-ZINC05663967

 MMsINC code: MMs02484769
Type: Neutral
Formula: C15H24O3
SMILES:   OC12C(CC1(C)C)\C(=C\C=C/C(O)(CC2)C)\CO
InChI:   InChI=1/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4-,11-5-/t12-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -1.59614  SlogP: 1.7833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309348  Sterimol/B1: 3.17183  Sterimol/B2: 3.17937  Sterimol/B3: 4.61797
  Sterimol/B4: 7.17589  Sterimol/L: 11.197 
 
 Surface and Volume Properties
  Accessible surface: 442.169  Positive charged surface: 306.607  Negative charged surface: 102.141  Volume: 256.25
  Hydrophobic surface: 307.931  Hydrophilic surface: 134.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.