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PUBCHEM-ZINC06201610

 MMsINC code: MMs03609138
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CC2C(C3C1(CCC3=O)C)C(O)CC1CCCCC12C
InChI:   InChI=1/C19H30O3/c1-18-7-4-3-5-11(18)9-14(21)16-12(18)10-15(22)19(2)8-6-13(20)17(16)19/h11-12,14-17,21-22H,3-10H2,1-2H3/t11-,12+,14+,15+,16+,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -3.82885  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165777  Sterimol/B1: 2.54103  Sterimol/B2: 3.12573  Sterimol/B3: 4.67966
  Sterimol/B4: 7.14017  Sterimol/L: 13.0284 
 
 Surface and Volume Properties
  Accessible surface: 488.366  Positive charged surface: 363.692  Negative charged surface: 124.674  Volume: 308.625
  Hydrophobic surface: 358.173  Hydrophilic surface: 130.193
 
 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.