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PUBCHEM-ZINC02047725

 MMsINC code: MMs02865536
Type: Ionized
Formula: C16H19N3O5P+
SMILES:   P(O)(O)(=O)C(NC(OCc1ccccc1)=O)c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=-14.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.318 g/mol  logS: -3.01543  SlogP: -0.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778463  Sterimol/B1: 3.04378  Sterimol/B2: 3.2684  Sterimol/B3: 4.60176
  Sterimol/B4: 7.96794  Sterimol/L: 17.7614 
 
 Surface and Volume Properties
  Accessible surface: 628.869  Positive charged surface: 380.38  Negative charged surface: 248.489  Volume: 326.5
  Hydrophobic surface: 335.466  Hydrophilic surface: 293.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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MMs02865535
PUBCHEM-ZINC02047725