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PUBCHEM-ZINC06268761

 MMsINC code: MMs03649586
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C=CC(O)(CC1(CC3)C)C)C
InChI:   InChI=1/C21H34O2/c1-18-9-7-14-15-5-6-17(22)20(15,3)10-8-16(14)21(18,4)12-11-19(2,23)13-18/h11-12,14-17,22-23H,5-10,13H2,1-4H3/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)=150.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.27728  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210708  Sterimol/B1: 3.23817  Sterimol/B2: 3.37841  Sterimol/B3: 5.19834
  Sterimol/B4: 5.55324  Sterimol/L: 13.5075 
 
 Surface and Volume Properties
  Accessible surface: 515.806  Positive charged surface: 386.303  Negative charged surface: 129.503  Volume: 333.5
  Hydrophobic surface: 371.921  Hydrophilic surface: 143.885
 
 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.