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PUBCHEM-ZINC06062442

 MMsINC code: MMs03518758
Type: Neutral
Formula: C18H20N2O4
SMILES:   O(CC(O)CN1CCc2c(C1)cccc2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H20N2O4/c21-17(13-24-18-7-5-16(6-8-18)20(22)23)12-19-10-9-14-3-1-2-4-15(14)11-19/h1-8,17,21H,9-13H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -3.87261  SlogP: 2.65917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311372  Sterimol/B1: 3.0923  Sterimol/B2: 3.4516  Sterimol/B3: 3.7145
  Sterimol/B4: 5.68342  Sterimol/L: 19.7265 
 
 Surface and Volume Properties
  Accessible surface: 597.477  Positive charged surface: 340.537  Negative charged surface: 256.94  Volume: 311.625
  Hydrophobic surface: 463.581  Hydrophilic surface: 133.896
 
 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


MMs03518759
PUBCHEM-ZINC06062442