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PUBCHEM-ZINC03124050

MMsINC code: MMs02997337

Type: Neutral
Formula: C22H24O2
SMILES:   O=Cc1c(C)c(C(=C)c2c(C)c(C=O)c(cc2C)C)c(cc1C)C
InChI:   InChI=1/C22H24O2/c1-12-8-14(3)21(16(5)19(12)10-23)18(7)22-15(4)9-13(2)20(11-24)17(22)6/h8-11H,7H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=163.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.432 g/mol  logS: -7.1148  SlogP: 5.04091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218913  Sterimol/B1: 3.12176  Sterimol/B2: 4.62604  Sterimol/B3: 5.49724
  Sterimol/B4: 5.84072  Sterimol/L: 14.5777 
 
 Surface and Volume Properties
  Accessible surface: 543.266  Positive charged surface: 345.122  Negative charged surface: 198.143  Volume: 335.625
  Hydrophobic surface: 430.22  Hydrophilic surface: 113.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.