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PUBCHEM-ZINC05134862

 MMsINC code: MMs03209841
Type: Neutral
Formula: C9H7NO4
SMILES:   O=C1CC2=NC(CC2=CC1=O)C(O)=O
InChI:   InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2,6H,1,3H2,(H,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=46.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -1.25213  SlogP: -0.2474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105769  Sterimol/B1: 2.81321  Sterimol/B2: 2.94961  Sterimol/B3: 3.38359
  Sterimol/B4: 5.03862  Sterimol/L: 11.4391 
 
 Surface and Volume Properties
  Accessible surface: 360.888  Positive charged surface: 185.781  Negative charged surface: 175.108  Volume: 160.75
  Hydrophobic surface: 149.581  Hydrophilic surface: 211.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03209842
PUBCHEM-ZINC05134862