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PUBCHEM-ZINC03651598

 MMsINC code: MMs03034187
Type: Neutral
Formula: C13H20N2O4
SMILES:   O(CC(O)CNC(C)C)c1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C13H20N2O4/c1-9(2)14-7-11(16)8-19-13-6-4-5-12(10(13)3)15(17)18/h4-6,9,11,14,16H,7-8H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.60478  SlogP: 1.64092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041423  Sterimol/B1: 1.969  Sterimol/B2: 3.13377  Sterimol/B3: 3.7621
  Sterimol/B4: 6.76785  Sterimol/L: 17.3028 
 
 Surface and Volume Properties
  Accessible surface: 527.478  Positive charged surface: 323.24  Negative charged surface: 204.238  Volume: 262.125
  Hydrophobic surface: 359.708  Hydrophilic surface: 167.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03034188
PUBCHEM-ZINC03651598