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PUBCHEM-ZINC06468589

 MMsINC code: MMs03750214
Type: Neutral
Formula: C19H30O3
SMILES:   OC1C2C(C3CCCC3(C1)C)C(=O)CC1CC(O)CCC12C
InChI:   InChI=1/C19H30O3/c1-18-6-3-4-13(18)16-14(21)9-11-8-12(20)5-7-19(11,2)17(16)15(22)10-18/h11-13,15-17,20,22H,3-10H2,1-2H3/t11-,12+,13-,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)=121.069 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: 0.281819  Sterimol/B1: 2.58958  Sterimol/B2: 2.80877  Sterimol/B3: 5.78022
  Sterimol/B4: 6.08933  Sterimol/L: 12.1482 
 
 Surface and Volume Properties
  Accessible surface: 483.55  Positive charged surface: 355.695  Negative charged surface: 127.855  Volume: 306.875
  Hydrophobic surface: 355.273  Hydrophilic surface: 128.277
 
 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.