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PUBCHEM-ZINC03593267

 MMsINC code: MMs03018176
Type: Ionized
Formula: C19H25N2O7+
SMILES:   O1CC[NH+](CC1)CCOC(=O)C1N(CC(O)C1)C(=O)c1cc2OCOc2cc1
InChI:   InChI=1/C19H24N2O7/c22-14-10-15(19(24)26-8-5-20-3-6-25-7-4-20)21(11-14)18(23)13-1-2-16-17(9-13)28-12-27-16/h1-2,9,14-15,22H,3-8,10-12H2/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.416 g/mol  logS: -2.10134  SlogP: -1.551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15988  Sterimol/B1: 2.92942  Sterimol/B2: 4.88365  Sterimol/B3: 5.84011
  Sterimol/B4: 7.44718  Sterimol/L: 14.6368 
 
 Surface and Volume Properties
  Accessible surface: 595.354  Positive charged surface: 475.796  Negative charged surface: 119.559  Volume: 355.25
  Hydrophobic surface: 429.348  Hydrophilic surface: 166.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03018175
PUBCHEM-ZINC03593267