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ASINEX-ZINC00262884

 MMsINC code: MMs00102274
Type: Neutral
Formula: C11H14N2O5
SMILES:   O1CC(N)(COC1c1ccc([N+](=O)[O-])cc1)CO
InChI:   InChI=1/C11H14N2O5/c12-11(5-14)6-17-10(18-7-11)8-1-3-9(4-2-8)13(15)16/h1-4,10,14H,5-7,12H2/t10-,11-

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Potential Energy
Epot(MMFF94)=72.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -1.95234  SlogP: 0.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105936  Sterimol/B1: 2.48331  Sterimol/B2: 3.70833  Sterimol/B3: 4.21502
  Sterimol/B4: 5.03756  Sterimol/L: 14.2318 
 
 Surface and Volume Properties
  Accessible surface: 449.795  Positive charged surface: 277.315  Negative charged surface: 172.479  Volume: 223.25
  Hydrophobic surface: 264.205  Hydrophilic surface: 185.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.