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PUBCHEM-ZINC02679916

 MMsINC code: MMs02909488
Type: Neutral
Formula: C13H20N2O4
SMILES:   O(CC(O)CNC(CC)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H20N2O4/c1-3-10(2)14-8-12(16)9-19-13-6-4-11(5-7-13)15(17)18/h4-7,10,12,14,16H,3,8-9H2,1-2H3/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.313 g/mol  logS: -2.64608  SlogP: 1.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562432  Sterimol/B1: 2.12301  Sterimol/B2: 2.46548  Sterimol/B3: 5.15754
  Sterimol/B4: 5.37844  Sterimol/L: 17.4711 
 
 Surface and Volume Properties
  Accessible surface: 534.766  Positive charged surface: 316.94  Negative charged surface: 217.826  Volume: 259.125
  Hydrophobic surface: 355.04  Hydrophilic surface: 179.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02909489
PUBCHEM-ZINC02679916