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PUBCHEM-ZINC06632008

 MMsINC code: MMs03830392
Type: Neutral
Formula: C24H30N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(OC)=O
InChI:   InChI=1/C24H30N2O6/c1-4-16(2)21(26-24(30)32-15-18-8-6-5-7-9-18)22(28)25-20(23(29)31-3)14-17-10-12-19(27)13-11-17/h5-13,16,20-21,27H,4,14-15H2,1-3H3,(H,25,28)(H,26,30)/t16-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.512 g/mol  logS: -4.90196  SlogP: 3.19997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740523  Sterimol/B1: 2.66779  Sterimol/B2: 4.47245  Sterimol/B3: 5.61336
  Sterimol/B4: 8.94954  Sterimol/L: 18.5082 
 
 Surface and Volume Properties
  Accessible surface: 744.489  Positive charged surface: 491.165  Negative charged surface: 253.324  Volume: 430.125
  Hydrophobic surface: 567.695  Hydrophilic surface: 176.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.