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ASINEX-ZINC04719018

 MMsINC code: MMs00364876
Type: Neutral
Formula: C11H14N2O5
SMILES:   O(C(=O)C(N)C(O)c1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C11H14N2O5/c1-2-18-11(15)9(12)10(14)7-4-3-5-8(6-7)13(16)17/h3-6,9-10,14H,2,12H2,1H3/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=87.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -2.37287  SlogP: 0.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455105  Sterimol/B1: 3.19022  Sterimol/B2: 3.38351  Sterimol/B3: 3.87483
  Sterimol/B4: 5.45373  Sterimol/L: 14.6447 
 
 Surface and Volume Properties
  Accessible surface: 464.543  Positive charged surface: 250.651  Negative charged surface: 213.892  Volume: 225.625
  Hydrophobic surface: 253.425  Hydrophilic surface: 211.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.