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PUBCHEM-ZINC06469332

 MMsINC code: MMs03750884
Type: Ionized
Formula: C20H22N2O4
SMILES:   O(CC(O)C[n+]1c2c([nH]c1CCC)cccc2)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H22N2O4/c1-2-5-19-21-17-6-3-4-7-18(17)22(19)12-15(23)13-26-16-10-8-14(9-11-16)20(24)25/h3-4,6-11,15,23H,2,5,12-13H2,1H3,(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.25551  SlogP: 1.47767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607879  Sterimol/B1: 2.21799  Sterimol/B2: 3.2797  Sterimol/B3: 3.81027
  Sterimol/B4: 10.4218  Sterimol/L: 18.3299 
 
 Surface and Volume Properties
  Accessible surface: 642.52  Positive charged surface: 396.305  Negative charged surface: 246.215  Volume: 348.875
  Hydrophobic surface: 454.71  Hydrophilic surface: 187.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03750883
PUBCHEM-ZINC06469332