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CHEMBRIDGE-ZINC02824138

 MMsINC code: MMs00720462
Type: Neutral
Formula: C15H22N2O4
SMILES:   O1C(CN(CC1C)CCCOc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C15H22N2O4/c1-12-10-16(11-13(2)21-12)8-5-9-20-15-7-4-3-6-14(15)17(18)19/h3-4,6-7,12-13H,5,8-11H2,1-2H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.297 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: 0.0323256  Sterimol/B1: 2.36944  Sterimol/B2: 2.86581  Sterimol/B3: 3.86885
  Sterimol/B4: 6.40355  Sterimol/L: 17.202 
 
 Surface and Volume Properties
  Accessible surface: 552.3  Positive charged surface: 362.24  Negative charged surface: 190.06  Volume: 286.625
  Hydrophobic surface: 423.234  Hydrophilic surface: 129.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00720463
CHEMBRIDGE-ZINC02824138