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PUBCHEM-ZINC01473267

 MMsINC code: MMs02811329
Type: Neutral
Formula: C18H28N2O5
SMILES:   O(CC(O)CN1C(CC(O)CC1(C)C)(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H28N2O5/c1-17(2)9-13(21)10-18(3,4)19(17)11-14(22)12-25-16-8-6-5-7-15(16)20(23)24/h5-8,13-14,21-22H,9-12H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.431 g/mol  logS: -3.57952  SlogP: 2.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907686  Sterimol/B1: 1.969  Sterimol/B2: 3.77621  Sterimol/B3: 5.44613
  Sterimol/B4: 5.7952  Sterimol/L: 17.0969 
 
 Surface and Volume Properties
  Accessible surface: 581.923  Positive charged surface: 346.639  Negative charged surface: 235.285  Volume: 339.125
  Hydrophobic surface: 377.862  Hydrophilic surface: 204.061
 
 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


MMs02811330
PUBCHEM-ZINC01473267