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CHEMBRIDGE-ZINC04868964

 MMsINC code: MMs00806845
Type: Neutral
Formula: C13H18N2O4
SMILES:   O1CCN(CC1)CCCOc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H18N2O4/c16-15(17)12-3-1-4-13(11-12)19-8-2-5-14-6-9-18-10-7-14/h1,3-4,11H,2,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -2.61663  SlogP: 1.6959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280549  Sterimol/B1: 2.51481  Sterimol/B2: 2.82905  Sterimol/B3: 3.45859
  Sterimol/B4: 6.10418  Sterimol/L: 17.2474 
 
 Surface and Volume Properties
  Accessible surface: 514.188  Positive charged surface: 343.413  Negative charged surface: 170.774  Volume: 250.5
  Hydrophobic surface: 408.868  Hydrophilic surface: 105.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00806846
CHEMBRIDGE-ZINC04868964