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NCID-ZINC01676216

 MMsINC code: MMs02311441
Type: Neutral
Formula: C13H9NO2
SMILES:   OC(=O)c1c2[nH]c3c(c2ccc1)cccc3
InChI:   InChI=1/C13H9NO2/c15-13(16)10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7,14H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.22 g/mol  logS: -3.49086  SlogP: 3.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.45284e-07  Sterimol/B1: 2.09755  Sterimol/B2: 2.0976  Sterimol/B3: 4.16521
  Sterimol/B4: 4.74967  Sterimol/L: 12.3666 
 
 Surface and Volume Properties
  Accessible surface: 399.716  Positive charged surface: 203.445  Negative charged surface: 185.415  Volume: 198.875
  Hydrophobic surface: 298.697  Hydrophilic surface: 101.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02311442
NCID-ZINC01676216