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PUBCHEM-ZINC04763040

 MMsINC code: MMs03167837
Type: Neutral
Formula: C23H29N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C)C(=O)N
InChI:   InChI=1/C23H29N3O5/c1-3-15(2)20(26-23(30)31-14-17-7-5-4-6-8-17)22(29)25-19(21(24)28)13-16-9-11-18(27)12-10-16/h4-12,15,19-20,27H,3,13-14H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/t15-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.501 g/mol  logS: -4.77235  SlogP: 2.51227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074184  Sterimol/B1: 2.66165  Sterimol/B2: 4.31082  Sterimol/B3: 5.58033
  Sterimol/B4: 7.72923  Sterimol/L: 18.692 
 
 Surface and Volume Properties
  Accessible surface: 703.686  Positive charged surface: 442.964  Negative charged surface: 260.722  Volume: 417.25
  Hydrophobic surface: 466.193  Hydrophilic surface: 237.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.