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ASINEX-ZINC02811241

 MMsINC code: MMs00278313
Type: Neutral
Formula: C11H16N2O3
SMILES:   o1c(ccc1[N+](=O)[O-])CN1CCCCCC1
InChI:   InChI=1/C11H16N2O3/c14-13(15)11-6-5-10(16-11)9-12-7-3-1-2-4-8-12/h5-6H,1-4,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -3.06531  SlogP: 2.8302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141142  Sterimol/B1: 2.34966  Sterimol/B2: 2.77207  Sterimol/B3: 4.38406
  Sterimol/B4: 5.37843  Sterimol/L: 13.1635 
 
 Surface and Volume Properties
  Accessible surface: 429.519  Positive charged surface: 267.408  Negative charged surface: 162.11  Volume: 212.875
  Hydrophobic surface: 320.088  Hydrophilic surface: 109.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00278314
ASINEX-ZINC02811241