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PUBCHEM-ZINC06522287

 MMsINC code: MMs03780639
Type: Neutral
Formula: C22H24N2O6
SMILES:   OC(=O)c1cc(ccc1NC(=O)CCCCC(=O)Nc1ccc(cc1C(O)=O)C)C
InChI:   InChI=1/C22H24N2O6/c1-13-7-9-17(15(11-13)21(27)28)23-19(25)5-3-4-6-20(26)24-18-10-8-14(2)12-16(18)22(29)30/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.63742  SlogP: 3.83744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00655631  Sterimol/B1: 2.71062  Sterimol/B2: 3.00972  Sterimol/B3: 3.89481
  Sterimol/B4: 7.12146  Sterimol/L: 23.0761 
 
 Surface and Volume Properties
  Accessible surface: 727.483  Positive charged surface: 467.569  Negative charged surface: 259.914  Volume: 382.5
  Hydrophobic surface: 489.68  Hydrophilic surface: 237.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03780640
PUBCHEM-ZINC06522287