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IFLAB-ZINC03865508

 MMsINC code: MMs02005711
Type: Neutral
Formula: C16H23N3O6
SMILES:   O(CC(O)CN1CCN(CC1)C(OCC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H23N3O6/c1-2-24-16(21)18-9-7-17(8-10-18)11-13(20)12-25-15-6-4-3-5-14(15)19(22)23/h3-6,13,20H,2,7-12H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.375 g/mol  logS: -2.54029  SlogP: 1.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300918  Sterimol/B1: 3.11791  Sterimol/B2: 3.4096  Sterimol/B3: 3.73499
  Sterimol/B4: 5.75407  Sterimol/L: 20.7035 
 
 Surface and Volume Properties
  Accessible surface: 628.433  Positive charged surface: 429.755  Negative charged surface: 198.677  Volume: 323
  Hydrophobic surface: 453.788  Hydrophilic surface: 174.645
 
 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


MMs02005712
IFLAB-ZINC03865508