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NCID-ZINC01705953

 MMsINC code: MMs02334395
Type: Neutral
Formula: C14H9NO3
SMILES:   O=C1c2cc(N)ccc2-c2c1cccc2C(O)=O
InChI:   InChI=1/C14H9NO3/c15-7-4-5-8-11(6-7)13(16)9-2-1-3-10(12(8)9)14(17)18/h1-6H,15H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=77.4823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.23 g/mol  logS: -3.92885  SlogP: 2.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784102  Sterimol/B1: 2.48231  Sterimol/B2: 2.61785  Sterimol/B3: 3.9051
  Sterimol/B4: 6.43504  Sterimol/L: 12.6373 
 
 Surface and Volume Properties
  Accessible surface: 420.8  Positive charged surface: 229.064  Negative charged surface: 180.737  Volume: 214.5
  Hydrophobic surface: 232.907  Hydrophilic surface: 187.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02334396
NCID-ZINC01705953