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PUBCHEM-ZINC05275842

 MMsINC code: MMs03230106
Type: Neutral
Formula: C21H34O3
SMILES:   OC1CC2=CCC3C4CCC(C(O)CO)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-19,22-24H,4-12H2,1-2H3/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)=162.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.5 g/mol  logS: -4.74432  SlogP: 3.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134847  Sterimol/B1: 2.23668  Sterimol/B2: 2.99333  Sterimol/B3: 5.27931
  Sterimol/B4: 6.18925  Sterimol/L: 15.769 
 
 Surface and Volume Properties
  Accessible surface: 538.428  Positive charged surface: 418.336  Negative charged surface: 120.093  Volume: 342.25
  Hydrophobic surface: 378.938  Hydrophilic surface: 159.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.