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ENAMINE-ZINC05216737

 MMsINC code: MMs01600810
Type: Neutral
Formula: C20H21NO6
SMILES:   O(C)c1ccc(OC)cc1C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O
InChI:   InChI=1/C20H21NO6/c1-12(22)14-6-5-7-15(10-14)21-19(23)13(2)27-20(24)17-11-16(25-3)8-9-18(17)26-4/h5-11,13H,1-4H3,(H,21,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -4.50328  SlogP: 3.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368464  Sterimol/B1: 2.1146  Sterimol/B2: 2.97434  Sterimol/B3: 5.34465
  Sterimol/B4: 8.8055  Sterimol/L: 17.3301 
 
 Surface and Volume Properties
  Accessible surface: 661.802  Positive charged surface: 440.989  Negative charged surface: 220.813  Volume: 348.25
  Hydrophobic surface: 524.461  Hydrophilic surface: 137.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.