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NCID-ZINC01557459

 MMsINC code: MMs02220638
Type: Neutral
Formula: C17H13NO2
SMILES:   o1nc(c(-c2ccccc2)c1C(=O)C)-c1ccccc1
InChI:   InChI=1/C17H13NO2/c1-12(19)17-15(13-8-4-2-5-9-13)16(18-20-17)14-10-6-3-7-11-14/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -5.31798  SlogP: 4.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114326  Sterimol/B1: 2.84424  Sterimol/B2: 3.28884  Sterimol/B3: 3.77782
  Sterimol/B4: 8.01089  Sterimol/L: 13.8852 
 
 Surface and Volume Properties
  Accessible surface: 489.195  Positive charged surface: 270.097  Negative charged surface: 219.098  Volume: 259.5
  Hydrophobic surface: 433.387  Hydrophilic surface: 55.808
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.