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CHEMBRIDGE-ZINC04819644

 MMsINC code: MMs00791668
Type: Neutral
Formula: C13H20N2O4
SMILES:   O(CC(O)CN(CC)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H20N2O4/c1-3-14(4-2)9-11(16)10-19-13-8-6-5-7-12(13)15(17)18/h5-8,11,16H,3-4,9-10H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.57526  SlogP: 1.6763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639499  Sterimol/B1: 2.30386  Sterimol/B2: 2.38789  Sterimol/B3: 4.58931
  Sterimol/B4: 6.55943  Sterimol/L: 14.9397 
 
 Surface and Volume Properties
  Accessible surface: 520.003  Positive charged surface: 322.065  Negative charged surface: 197.938  Volume: 262
  Hydrophobic surface: 364.487  Hydrophilic surface: 155.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00791669
CHEMBRIDGE-ZINC04819644