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CHEMSTAR-ZINC04042349

 MMsINC code: MMs01088850
Type: Neutral
Formula: C11H14N2O5
SMILES:   O1C(CO)C(O)CC1Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H14N2O5/c14-6-10-9(15)5-11(18-10)12-7-2-1-3-8(4-7)13(16)17/h1-4,9-12,14-15H,5-6H2/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=71.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -1.94047  SlogP: 0.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644425  Sterimol/B1: 2.29033  Sterimol/B2: 2.75784  Sterimol/B3: 4.0728
  Sterimol/B4: 5.5809  Sterimol/L: 14.3539 
 
 Surface and Volume Properties
  Accessible surface: 470.653  Positive charged surface: 275.376  Negative charged surface: 195.277  Volume: 222.5
  Hydrophobic surface: 259.541  Hydrophilic surface: 211.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.