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NCID-ZINC01609616

 MMsINC code: MMs02260697
Type: Neutral
Formula: C13H16N2O7
SMILES:   Oc1c([N+](=O)[O-])c(ccc1C)C(=O)NC(C(O)C)C(OC)=O
InChI:   InChI=1/C13H16N2O7/c1-6-4-5-8(10(11(6)17)15(20)21)12(18)14-9(7(2)16)13(19)22-3/h4-5,7,9,16-17H,1-3H3,(H,14,18)/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=89.6509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.278 g/mol  logS: -2.6526  SlogP: 0.26102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606536  Sterimol/B1: 2.70573  Sterimol/B2: 3.05209  Sterimol/B3: 4.55394
  Sterimol/B4: 6.40303  Sterimol/L: 15.55 
 
 Surface and Volume Properties
  Accessible surface: 523.964  Positive charged surface: 312.293  Negative charged surface: 211.671  Volume: 264.75
  Hydrophobic surface: 313.338  Hydrophilic surface: 210.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.