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PUBCHEM-ZINC06020666

 MMsINC code: MMs03495778
Type: Ionized
Formula: C19H25N2O4+
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]C(CCc1ccc(cc1)C(=O)N)C
InChI:   InChI=1/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)/p+1/t12-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -2.78502  SlogP: 0.91027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041146  Sterimol/B1: 2.29216  Sterimol/B2: 3.58357  Sterimol/B3: 3.78196
  Sterimol/B4: 7.19532  Sterimol/L: 21.2226 
 
 Surface and Volume Properties
  Accessible surface: 636.172  Positive charged surface: 419.697  Negative charged surface: 216.475  Volume: 343.875
  Hydrophobic surface: 376.875  Hydrophilic surface: 259.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03495777
PUBCHEM-ZINC06020666