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PUBCHEM-ZINC05162088

 MMsINC code: MMs03217554
Type: Neutral
Formula: C11H9NO3
SMILES:   Oc1c2c(ccc1C(O)=O)c(N)ccc2
InChI:   InChI=1/C11H9NO3/c12-9-3-1-2-7-6(9)4-5-8(10(7)13)11(14)15/h1-5,13H,12H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.59109  SlogP: 1.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00398017  Sterimol/B1: 2.11646  Sterimol/B2: 2.17983  Sterimol/B3: 2.67348
  Sterimol/B4: 5.82279  Sterimol/L: 12.0608 
 
 Surface and Volume Properties
  Accessible surface: 375.377  Positive charged surface: 215.713  Negative charged surface: 148.593  Volume: 181
  Hydrophobic surface: 198.004  Hydrophilic surface: 177.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03217555
PUBCHEM-ZINC05162088