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ASINEX-ZINC00207088

 MMsINC code: MMs00092351
Type: Neutral
Formula: C11H17N2O3+
SMILES:   OC(C[N+](C)(C)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H17N2O3/c1-13(2,3)8-11(14)9-5-4-6-10(7-9)12(15)16/h4-7,11,14H,8H2,1-3H3/q+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -1.71364  SlogP: 1.4299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104461  Sterimol/B1: 2.72671  Sterimol/B2: 3.21532  Sterimol/B3: 4.08522
  Sterimol/B4: 5.678  Sterimol/L: 13.0607 
 
 Surface and Volume Properties
  Accessible surface: 428.661  Positive charged surface: 278.322  Negative charged surface: 150.339  Volume: 217.25
  Hydrophobic surface: 268.671  Hydrophilic surface: 159.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.