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PUBCHEM-ZINC05157194

 MMsINC code: MMs03213660
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-/m0/s1

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Potential Energy
Epot(MMFF94)=46.8259 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: 0.0932566  Sterimol/B1: 2.73932  Sterimol/B2: 3.02303  Sterimol/B3: 3.47819
  Sterimol/B4: 4.88938  Sterimol/L: 11.6584 
 
 Surface and Volume Properties
  Accessible surface: 361.047  Positive charged surface: 185.603  Negative charged surface: 175.443  Volume: 161.875
  Hydrophobic surface: 150.045  Hydrophilic surface: 211.002
 
 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


MMs03213661
PUBCHEM-ZINC05157194