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PUBCHEM-ZINC01473251

 MMsINC code: MMs02811313
Type: Neutral
Formula: C15H23N3O4
SMILES:   O(CC(O)CN1CCN(CC1)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H23N3O4/c1-2-16-7-9-17(10-8-16)11-13(19)12-22-15-6-4-3-5-14(15)18(20)21/h3-6,13,19H,2,7-12H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=114.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -2.29478  SlogP: 0.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379393  Sterimol/B1: 2.45175  Sterimol/B2: 3.87189  Sterimol/B3: 4.57965
  Sterimol/B4: 5.39315  Sterimol/L: 18.2469 
 
 Surface and Volume Properties
  Accessible surface: 571.513  Positive charged surface: 391.937  Negative charged surface: 179.576  Volume: 296.375
  Hydrophobic surface: 431.566  Hydrophilic surface: 139.947
 
 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


MMs02811314
PUBCHEM-ZINC01473251