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CHEMBRIDGE-ZINC03896363

 MMsINC code: MMs00756812
Type: Neutral
Formula: C16H24N2O4
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H24N2O4/c1-12-4-3-5-13(2)17(12)10-15(19)11-22-16-8-6-14(7-9-16)18(20)21/h6-9,12-13,15,19H,3-5,10-11H2,1-2H3/t12-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -3.32941  SlogP: 2.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794809  Sterimol/B1: 2.45665  Sterimol/B2: 2.49244  Sterimol/B3: 5.12866
  Sterimol/B4: 7.01908  Sterimol/L: 17.4835 
 
 Surface and Volume Properties
  Accessible surface: 549.281  Positive charged surface: 335.708  Negative charged surface: 213.573  Volume: 299.375
  Hydrophobic surface: 398.834  Hydrophilic surface: 150.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00756813
CHEMBRIDGE-ZINC03896363