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ASINEX-ZINC00078019

 MMsINC code: MMs00070561
Type: Neutral
Formula: C10H11NO5
SMILES:   O(CC(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H11NO5/c1-2-15-10(12)7-16-9-5-3-8(4-6-9)11(13)14/h3-6H,2,7H2,1H3

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Potential Energy
Epot(MMFF94)=58.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -2.96087  SlogP: 1.5367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0112353  Sterimol/B1: 2.37532  Sterimol/B2: 2.37632  Sterimol/B3: 3.04906
  Sterimol/B4: 4.71324  Sterimol/L: 16.3739 
 
 Surface and Volume Properties
  Accessible surface: 446.355  Positive charged surface: 239.583  Negative charged surface: 206.772  Volume: 197.375
  Hydrophobic surface: 288.912  Hydrophilic surface: 157.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.