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PUBCHEM-ZINC06469332

 MMsINC code: MMs03750883
Type: Neutral
Formula: C20H23N2O4+
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)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.414 g/mol  logS: -3.99506  SlogP: 2.81237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059758  Sterimol/B1: 2.16392  Sterimol/B2: 3.08973  Sterimol/B3: 4.52246
  Sterimol/B4: 10.3773  Sterimol/L: 18.3262 
 
 Surface and Volume Properties
  Accessible surface: 637.792  Positive charged surface: 405.651  Negative charged surface: 232.142  Volume: 340.5
  Hydrophobic surface: 438.007  Hydrophilic surface: 199.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03750884
PUBCHEM-ZINC06469332