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PUBCHEM-ZINC05764535

 MMsINC code: MMs03378061
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC3O)=CC(=O)CC1)C
InChI:   InChI=1/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -2.80596  SlogP: 2.85  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172213  Sterimol/B1: 2.58182  Sterimol/B2: 3.33349  Sterimol/B3: 4.88569
  Sterimol/B4: 5.44565  Sterimol/L: 14.3868 
 
 Surface and Volume Properties
  Accessible surface: 492.735  Positive charged surface: 350.428  Negative charged surface: 142.307  Volume: 303.625
  Hydrophobic surface: 345.449  Hydrophilic surface: 147.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.