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PUBCHEM-ZINC06007599

 MMsINC code: MMs03485861
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H20N2O4/c1-13(14-7-3-2-4-8-14)18-11-15(20)12-23-17-10-6-5-9-16(17)19(21)22/h2-10,13,15,18,20H,11-12H2,1H3/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.885  SlogP: 2.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436595  Sterimol/B1: 2.20709  Sterimol/B2: 2.66499  Sterimol/B3: 5.15016
  Sterimol/B4: 6.53057  Sterimol/L: 18.2479 
 
 Surface and Volume Properties
  Accessible surface: 591.375  Positive charged surface: 334.026  Negative charged surface: 257.349  Volume: 306.25
  Hydrophobic surface: 450.01  Hydrophilic surface: 141.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03485862
PUBCHEM-ZINC06007599