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PUBCHEM-ZINC06050468

 MMsINC code: MMs03515040
Type: Neutral
Formula: C24H22O3
SMILES:   Oc1c2c(cccc2)c(cc1)C1C2(C(CC=C1C=C)C(=O)C=C(C)C2=O)C
InChI:   InChI=1/C24H22O3/c1-4-15-9-11-19-21(26)13-14(2)23(27)24(19,3)22(15)18-10-12-20(25)17-8-6-5-7-16(17)18/h4-10,12-13,19,22,25H,1,11H2,2-3H3/t19-,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.437 g/mol  logS: -5.52874  SlogP: 4.8657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.266704  Sterimol/B1: 2.01957  Sterimol/B2: 4.60915  Sterimol/B3: 4.79859
  Sterimol/B4: 10.6461  Sterimol/L: 13.3902 
 
 Surface and Volume Properties
  Accessible surface: 563.397  Positive charged surface: 321.6  Negative charged surface: 237.603  Volume: 348.75
  Hydrophobic surface: 417.259  Hydrophilic surface: 146.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.