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ASINEX-ZINC00873837

 MMsINC code: MMs00202973
Type: Ionized
Formula: C10H8NO3-
SMILES:   O1N=C(CC1C(=O)[O-])c1ccccc1
InChI:   InChI=1/C10H9NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.178 g/mol  logS: -2.20439  SlogP: -0.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254704  Sterimol/B1: 2.58052  Sterimol/B2: 2.86208  Sterimol/B3: 3.57648
  Sterimol/B4: 4.04948  Sterimol/L: 13.1315 
 
 Surface and Volume Properties
  Accessible surface: 371.185  Positive charged surface: 176.79  Negative charged surface: 194.395  Volume: 172.75
  Hydrophobic surface: 236.585  Hydrophilic surface: 134.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00202972
ASINEX-ZINC00873837