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PUBCHEM-ZINC03666095

MMsINC code: MMs03037210

Type: Neutral
Formula: C11H9NO3
SMILES:   OC(=O)c1c2c(n(c1)C(=O)C)cccc2
InChI:   InChI=1/C11H9NO3/c1-7(13)12-6-9(11(14)15)8-4-2-3-5-10(8)12/h2-6H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.7912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -1.93286  SlogP: 1.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120555  Sterimol/B1: 2.37365  Sterimol/B2: 2.37645  Sterimol/B3: 3.38918
  Sterimol/B4: 7.04274  Sterimol/L: 11.2443 
 
 Surface and Volume Properties
  Accessible surface: 387.183  Positive charged surface: 197.995  Negative charged surface: 184.175  Volume: 185.5
  Hydrophobic surface: 242.194  Hydrophilic surface: 144.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03037211
PUBCHEM-ZINC03666095