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PUBCHEM-ZINC05924217

 MMsINC code: MMs03445509
Type: Neutral
Formula: C19H28O2
SMILES:   OC1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12CC
InChI:   InChI=1/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3/t14-,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)=84.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.431 g/mol  logS: -4.46407  SlogP: 3.8792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19878  Sterimol/B1: 2.06197  Sterimol/B2: 2.85176  Sterimol/B3: 5.66948
  Sterimol/B4: 6.22231  Sterimol/L: 13.1468 
 
 Surface and Volume Properties
  Accessible surface: 495.336  Positive charged surface: 351.916  Negative charged surface: 143.42  Volume: 298.125
  Hydrophobic surface: 385.917  Hydrophilic surface: 109.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.