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PEPTECH-ZINC02567690

 MMsINC code: MMs02616697
Type: Neutral
Formula: C24H20ClNO4
SMILES:   Clc1cc(ccc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
InChI:   InChI=1/C24H20ClNO4/c25-16-7-5-6-15(12-16)13-22(23(27)28)26-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.88 g/mol  logS: -6.65214  SlogP: 4.87437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116936  Sterimol/B1: 3.3131  Sterimol/B2: 3.46308  Sterimol/B3: 6.84253
  Sterimol/B4: 7.66117  Sterimol/L: 16.2282 
 
 Surface and Volume Properties
  Accessible surface: 696.952  Positive charged surface: 345.095  Negative charged surface: 341.843  Volume: 387.875
  Hydrophobic surface: 575.058  Hydrophilic surface: 121.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02616698
PEPTECH-ZINC02567690