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IFLAB-ZINC03865505

 MMsINC code: MMs02005705
Type: Neutral
Formula: C16H23N3O6
SMILES:   O(CC(O)CN1CCN(CC1)C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H23N3O6/c1-2-24-16(21)18-9-7-17(8-10-18)11-14(20)12-25-15-5-3-13(4-6-15)19(22)23/h3-6,14,20H,2,7-12H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=89.7599 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: 0.0352458  Sterimol/B1: 2.02267  Sterimol/B2: 2.89587  Sterimol/B3: 4.37067
  Sterimol/B4: 7.0176  Sterimol/L: 21.2194 
 
 Surface and Volume Properties
  Accessible surface: 631.952  Positive charged surface: 421.663  Negative charged surface: 210.289  Volume: 323.25
  Hydrophobic surface: 445.496  Hydrophilic surface: 186.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02005706
IFLAB-ZINC03865505