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PUBCHEM-ZINC06931355

 MMsINC code: MMs03905659
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CC2(C(C3C(CC2)C2(C(CC3O)CC(=O)CC2)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/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13+,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)=129.877 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: 0.309796  Sterimol/B1: 3.07925  Sterimol/B2: 3.28287  Sterimol/B3: 5.55146
  Sterimol/B4: 5.95426  Sterimol/L: 13.1158 
 
 Surface and Volume Properties
  Accessible surface: 488.77  Positive charged surface: 356.136  Negative charged surface: 132.634  Volume: 306.75
  Hydrophobic surface: 328.806  Hydrophilic surface: 159.964
 
 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.