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PUBCHEM-ZINC01000490

MMsINC code: MMs02753449

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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.373 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: 0.179834  Sterimol/B1: 2.31304  Sterimol/B2: 3.83571  Sterimol/B3: 4.52086
  Sterimol/B4: 5.94168  Sterimol/L: 13.9972 
 
 Surface and Volume Properties
  Accessible surface: 512.306  Positive charged surface: 381.72  Negative charged surface: 130.586  Volume: 334.375
  Hydrophobic surface: 364.925  Hydrophilic surface: 147.381
 
 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.