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CHEMBRIDGE-ZINC02075092

 MMsINC code: MMs00701534
Type: Neutral
Formula: C13H16N2O5
SMILES:   O(C)c1ccc(NC(=O)CCC([N+](=O)[O-])C(=O)C)cc1
InChI:   InChI=1/C13H16N2O5/c1-9(16)12(15(18)19)7-8-13(17)14-10-3-5-11(20-2)6-4-10/h3-6,12H,7-8H2,1-2H3,(H,14,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -2.82046  SlogP: 1.6482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.051988  Sterimol/B1: 2.34271  Sterimol/B2: 2.44138  Sterimol/B3: 4.92042
  Sterimol/B4: 6.08441  Sterimol/L: 17.1962 
 
 Surface and Volume Properties
  Accessible surface: 517.357  Positive charged surface: 306.69  Negative charged surface: 210.666  Volume: 256.25
  Hydrophobic surface: 358.602  Hydrophilic surface: 158.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.