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PUBCHEM-ZINC04655076

 MMsINC code: MMs03147483
Type: Neutral
Formula: C19H24O2
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C)C
InChI:   InChI=1/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.399 g/mol  logS: -3.17063  SlogP: 3.7194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156725  Sterimol/B1: 2.58667  Sterimol/B2: 3.5361  Sterimol/B3: 4.51481
  Sterimol/B4: 6.33569  Sterimol/L: 14.2037 
 
 Surface and Volume Properties
  Accessible surface: 492.689  Positive charged surface: 338.996  Negative charged surface: 153.693  Volume: 287.625
  Hydrophobic surface: 374.352  Hydrophilic surface: 118.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.