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NCID-ZINC04976432

 MMsINC code: MMs02423298
Type: Neutral
Formula: C15H12O2
SMILES:   OC1=CC=CC(=CC1=O)\C=C/c1ccccc1
InChI:   InChI=1/C15H12O2/c16-14-8-4-7-13(11-15(14)17)10-9-12-5-2-1-3-6-12/h1-11H,(H,16,17)/b10-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.259 g/mol  logS: -4.17248  SlogP: 3.207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201381  Sterimol/B1: 2.50005  Sterimol/B2: 2.73504  Sterimol/B3: 4.95325
  Sterimol/B4: 6.85619  Sterimol/L: 11.4055 
 
 Surface and Volume Properties
  Accessible surface: 423.069  Positive charged surface: 232.389  Negative charged surface: 187.62  Volume: 224.25
  Hydrophobic surface: 338.672  Hydrophilic surface: 84.397
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.