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PUBCHEM-ZINC01544673

 MMsINC code: MMs02814127
Type: Neutral
Formula: C22H26N2O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C=O
InChI:   InChI=1/C22H26N2O5/c1-15(2)20(24-22(28)29-14-17-6-4-3-5-7-17)21(27)23-18(13-25)12-16-8-10-19(26)11-9-16/h3-11,13,15,18,20,26H,12,14H2,1-2H3,(H,23,27)(H,24,28)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.01112  SlogP: 2.83577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967754  Sterimol/B1: 2.22476  Sterimol/B2: 3.52573  Sterimol/B3: 6.53601
  Sterimol/B4: 8.54422  Sterimol/L: 17.6766 
 
 Surface and Volume Properties
  Accessible surface: 699.776  Positive charged surface: 431.732  Negative charged surface: 268.044  Volume: 387
  Hydrophobic surface: 499.976  Hydrophilic surface: 199.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.