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PUBCHEM-ZINC06734293

 MMsINC code: MMs03849136
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(CC(O)CN(Cc1ccccc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H20N2O4/c1-18(11-14-5-3-2-4-6-14)12-16(20)13-23-17-9-7-15(8-10-17)19(21)22/h2-10,16,20H,11-13H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.68874  SlogP: 2.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476743  Sterimol/B1: 2.54059  Sterimol/B2: 2.75845  Sterimol/B3: 4.63834
  Sterimol/B4: 5.11451  Sterimol/L: 20.1456 
 
 Surface and Volume Properties
  Accessible surface: 582.628  Positive charged surface: 336.958  Negative charged surface: 245.669  Volume: 304.375
  Hydrophobic surface: 448.642  Hydrophilic surface: 133.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03849137
PUBCHEM-ZINC06734293