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PUBCHEM-ZINC05275947

 MMsINC code: MMs03230181
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CC2(C(C3C(CC2)C2(C(CC(O)CC2)CC3=O)C)C1)C
InChI:   InChI=1/C19H30O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -3.5154  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232332  Sterimol/B1: 2.81095  Sterimol/B2: 3.83899  Sterimol/B3: 5.08229
  Sterimol/B4: 5.50691  Sterimol/L: 13.2454 
 
 Surface and Volume Properties
  Accessible surface: 489.244  Positive charged surface: 364.112  Negative charged surface: 125.132  Volume: 306.75
  Hydrophobic surface: 338.605  Hydrophilic surface: 150.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.