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NIH-ZINC06498256

 MMsINC code: MMs02537544
Type: Neutral
Formula: C14H13NO6
SMILES:   O1C(=O)C(\C=N\c2cc(ccc2)C(O)=O)=C(OC1(C)C)O
InChI:   InChI=1/C14H13NO6/c1-14(2)20-12(18)10(13(19)21-14)7-15-9-5-3-4-8(6-9)11(16)17/h3-7,18H,1-2H3,(H,16,17)/b15-7+

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Potential Energy
Epot(MMFF94)=41.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.259 g/mol  logS: -3.04482  SlogP: 2.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459879  Sterimol/B1: 2.22903  Sterimol/B2: 4.08106  Sterimol/B3: 4.55414
  Sterimol/B4: 4.7079  Sterimol/L: 16.5222 
 
 Surface and Volume Properties
  Accessible surface: 513.401  Positive charged surface: 306.7  Negative charged surface: 206.701  Volume: 254.25
  Hydrophobic surface: 260.81  Hydrophilic surface: 252.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02537545
NIH-ZINC06498256