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CHEMBRIDGE-ZINC02823260

 MMsINC code: MMs00719825
Type: Neutral
Formula: C15H22N2O4
SMILES:   O1C(CN(CC1C)CCCOc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H22N2O4/c1-12-10-16(11-13(2)21-12)8-3-9-20-15-6-4-14(5-7-15)17(18)19/h4-7,12-13H,3,8-11H2,1-2H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -3.27105  SlogP: 2.4729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303937  Sterimol/B1: 2.41079  Sterimol/B2: 2.89386  Sterimol/B3: 3.48788
  Sterimol/B4: 6.82863  Sterimol/L: 18.7222 
 
 Surface and Volume Properties
  Accessible surface: 570.055  Positive charged surface: 366.579  Negative charged surface: 203.476  Volume: 284.375
  Hydrophobic surface: 427.412  Hydrophilic surface: 142.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00719826
CHEMBRIDGE-ZINC02823260