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PUBCHEM-ZINC00987787

 MMsINC code: MMs02750293
Type: Neutral
Formula: C10H7NO4
SMILES:   O1c2c(nccc2)C=C(C(OC)=O)C1=O
InChI:   InChI=1/C10H7NO4/c1-14-9(12)6-5-7-8(15-10(6)13)3-2-4-11-7/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.169 g/mol  logS: -2.08354  SlogP: 0.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112297  Sterimol/B1: 2.41994  Sterimol/B2: 2.42584  Sterimol/B3: 3.71821
  Sterimol/B4: 3.76101  Sterimol/L: 13.3736 
 
 Surface and Volume Properties
  Accessible surface: 388.811  Positive charged surface: 252.967  Negative charged surface: 135.844  Volume: 177.625
  Hydrophobic surface: 270.05  Hydrophilic surface: 118.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.