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PUBCHEM-ZINC04762073

 MMsINC code: MMs03167586
Type: Neutral
Formula: C20H23N3O5
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C20H23N3O5/c1-13(18(21)25)22-19(26)17(11-14-7-9-16(24)10-8-14)23-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,24H,11-12H2,1H3,(H2,21,25)(H,22,26)(H,23,27)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -3.85359  SlogP: 1.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573418  Sterimol/B1: 2.45915  Sterimol/B2: 2.48505  Sterimol/B3: 4.44958
  Sterimol/B4: 11.2214  Sterimol/L: 18.3139 
 
 Surface and Volume Properties
  Accessible surface: 698.534  Positive charged surface: 416.586  Negative charged surface: 281.948  Volume: 364.125
  Hydrophobic surface: 451.044  Hydrophilic surface: 247.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.