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PUBCHEM-ZINC05764019

 MMsINC code: MMs03377416
Type: Neutral
Formula: C19H26O2
SMILES:   O=C1CCC2C(CC3C2CCC2=CC(=O)CCC23C)C1C
InChI:   InChI=1/C19H26O2/c1-11-16-10-17-15(14(16)5-6-18(11)21)4-3-12-9-13(20)7-8-19(12,17)2/h9,11,14-17H,3-8,10H2,1-2H3/t11-,14+,15+,16+,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.67171  SlogP: 3.9433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128935  Sterimol/B1: 2.06457  Sterimol/B2: 3.47652  Sterimol/B3: 3.70711
  Sterimol/B4: 7.21504  Sterimol/L: 13.8533 
 
 Surface and Volume Properties
  Accessible surface: 484.054  Positive charged surface: 331.99  Negative charged surface: 152.064  Volume: 291.5
  Hydrophobic surface: 368.699  Hydrophilic surface: 115.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.