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PUBCHEM-ZINC04235055

 MMsINC code: MMs03105440
Type: Ionized
Formula: C13H18N3O3+
SMILES:   O(C)c1cc(cc(OC)c1)-c1[nH]nc(O)c1CC[NH3+]
InChI:   InChI=1/C13H17N3O3/c1-18-9-5-8(6-10(7-9)19-2)12-11(3-4-14)13(17)16-15-12/h5-7H,3-4,14H2,1-2H3,(H2,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=24.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -1.96817  SlogP: 0.58387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207258  Sterimol/B1: 2.20772  Sterimol/B2: 2.28461  Sterimol/B3: 5.95115
  Sterimol/B4: 6.71262  Sterimol/L: 12.7651 
 
 Surface and Volume Properties
  Accessible surface: 517.527  Positive charged surface: 425.992  Negative charged surface: 91.5348  Volume: 255.375
  Hydrophobic surface: 306.378  Hydrophilic surface: 211.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03105438
PUBCHEM-ZINC04235055