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CHEMBRIDGE-ZINC03833664

MMsINC code: MMs00754798

Type: Neutral
Formula: C23H14O2
SMILES:   OC=1c2c3c(cccc3ccc2)C(=O)C=1c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H14O2/c24-22-18-12-4-8-15-9-5-13-19(20(15)18)23(25)21(22)17-11-3-7-14-6-1-2-10-16(14)17/h1-13,24H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.363 g/mol  logS: -7.52534  SlogP: 5.6156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173148  Sterimol/B1: 2.75119  Sterimol/B2: 4.21802  Sterimol/B3: 5.34539
  Sterimol/B4: 7.04114  Sterimol/L: 14.6706 
 
 Surface and Volume Properties
  Accessible surface: 539.581  Positive charged surface: 274.238  Negative charged surface: 247.392  Volume: 310.875
  Hydrophobic surface: 479.103  Hydrophilic surface: 60.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0

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Ions/Tautomers related molecules


MMs00754799
CHEMBRIDGE-ZINC03833664