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ENAMINE-ZINC03258735

 MMsINC code: MMs01335324
Type: Neutral
Formula: C11H14N2O5
SMILES:   o1c(ccc1[N+](=O)[O-])C(OC1CCCN(C1)C)=O
InChI:   InChI=1/C11H14N2O5/c1-12-6-2-3-8(7-12)17-11(14)9-4-5-10(18-9)13(15)16/h4-5,8H,2-3,6-7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=58.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -3.06994  SlogP: 1.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816572  Sterimol/B1: 2.44364  Sterimol/B2: 3.03839  Sterimol/B3: 4.16035
  Sterimol/B4: 5.8358  Sterimol/L: 14.9047 
 
 Surface and Volume Properties
  Accessible surface: 474.5  Positive charged surface: 295.618  Negative charged surface: 178.882  Volume: 223
  Hydrophobic surface: 321.436  Hydrophilic surface: 153.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01335325
ENAMINE-ZINC03258735