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PUBCHEM-ZINC05134862

 MMsINC code: MMs03209842
Type: Ionized
Formula: C9H6NO4-
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)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=50.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.15 g/mol  logS: -1.51258  SlogP: -1.5821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142543  Sterimol/B1: 2.51211  Sterimol/B2: 3.02338  Sterimol/B3: 4.32923
  Sterimol/B4: 4.8276  Sterimol/L: 11.1309 
 
 Surface and Volume Properties
  Accessible surface: 352.814  Positive charged surface: 163.297  Negative charged surface: 189.518  Volume: 159.375
  Hydrophobic surface: 149.488  Hydrophilic surface: 203.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03209841
PUBCHEM-ZINC05134862