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PUBCHEM-ZINC01610874

 MMsINC code: MMs02816148
Type: Neutral
Formula: C10H7NO3
SMILES:   O=C1NC=Cc2c1c(ccc2)C(O)=O
InChI:   InChI=1/C10H7NO3/c12-9-8-6(4-5-11-9)2-1-3-7(8)10(13)14/h1-5H,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -1.89538  SlogP: 1.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02108  Sterimol/B1: 2.5011  Sterimol/B2: 2.54817  Sterimol/B3: 2.7316
  Sterimol/B4: 6.695  Sterimol/L: 10.5549 
 
 Surface and Volume Properties
  Accessible surface: 351.862  Positive charged surface: 193.508  Negative charged surface: 158.354  Volume: 165.125
  Hydrophobic surface: 205.441  Hydrophilic surface: 146.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02816149
PUBCHEM-ZINC01610874