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NCID-ZINC05663961

 MMsINC code: MMs02484767
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)=110 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: 0.307224  Sterimol/B1: 2.3033  Sterimol/B2: 3.54045  Sterimol/B3: 5.53058
  Sterimol/B4: 6.82679  Sterimol/L: 11.214 
 
 Surface and Volume Properties
  Accessible surface: 444.31  Positive charged surface: 291.335  Negative charged surface: 116.917  Volume: 256.25
  Hydrophobic surface: 278.65  Hydrophilic surface: 165.66
 
 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.