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ACROSORGANICS-ZINC00153817

 MMsINC code: MMs00004837
Type: Ionized
Formula: C10H6NO6-
SMILES:   O=C([O-])c1cccc(/C(=C/O)/C=O)c1[N+](=O)[O-]
InChI:   InChI=1/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-5,12H,(H,14,15)/p-1/b6-4-

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Potential Energy
Epot(MMFF94)=54.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.159 g/mol  logS: -2.30176  SlogP: 0.0561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233777  Sterimol/B1: 2.53337  Sterimol/B2: 3.97633  Sterimol/B3: 4.41889
  Sterimol/B4: 6.44194  Sterimol/L: 11.2071 
 
 Surface and Volume Properties
  Accessible surface: 395.415  Positive charged surface: 165.864  Negative charged surface: 229.551  Volume: 191.125
  Hydrophobic surface: 157.522  Hydrophilic surface: 237.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00004832
ACROSORGANICS-ZINC00153817