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PUBCHEM-ZINC06096696

 MMsINC code: MMs03542800
Type: Ionized
Formula: C15H20N3O4+
SMILES:   O=C1NC(=O)N(C=C1Cc1ccccc1)COC(C[NH3+])CO
InChI:   InChI=1/C15H19N3O4/c16-7-13(9-19)22-10-18-8-12(14(20)17-15(18)21)6-11-4-2-1-3-5-11/h1-5,8,13,19H,6-7,9-10,16H2,(H,17,20,21)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=3.28334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -1.45859  SlogP: -0.75833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591848  Sterimol/B1: 2.16431  Sterimol/B2: 3.4626  Sterimol/B3: 4.89651
  Sterimol/B4: 5.49883  Sterimol/L: 15.3999 
 
 Surface and Volume Properties
  Accessible surface: 542.229  Positive charged surface: 384.175  Negative charged surface: 158.054  Volume: 289.75
  Hydrophobic surface: 351.04  Hydrophilic surface: 191.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03542799
PUBCHEM-ZINC06096696