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PUBCHEM-ZINC06469421

 MMsINC code: MMs03750972
Type: Neutral
Formula: C21H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C=C
InChI:   InChI=1/C21H34O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,14-18,22-23H,1,5-13H2,2-3H3/t14-,15-,16+,17-,18+,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.14865  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131246  Sterimol/B1: 2.01602  Sterimol/B2: 3.45628  Sterimol/B3: 5.08623
  Sterimol/B4: 5.87311  Sterimol/L: 15.2161 
 
 Surface and Volume Properties
  Accessible surface: 527.659  Positive charged surface: 390.976  Negative charged surface: 136.683  Volume: 334.5
  Hydrophobic surface: 387.904  Hydrophilic surface: 139.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.