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CHEMDIV-ZINC03626109

 MMsINC code: MMs00911949
Type: Neutral
Formula: C20H23ClN2O4
SMILES:   Clc1ccc(cc1)C(NC(=O)c1ccccc1O)C(=O)NCCCOCC
InChI:   InChI=1/C20H23ClN2O4/c1-2-27-13-5-12-22-20(26)18(14-8-10-15(21)11-9-14)23-19(25)16-6-3-4-7-17(16)24/h3-4,6-11,18,24H,2,5,12-13H2,1H3,(H,22,26)(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.867 g/mol  logS: -4.51544  SlogP: 3.155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546019  Sterimol/B1: 3.64447  Sterimol/B2: 3.99653  Sterimol/B3: 4.57883
  Sterimol/B4: 8.24279  Sterimol/L: 20.4796 
 
 Surface and Volume Properties
  Accessible surface: 698.06  Positive charged surface: 421.959  Negative charged surface: 276.101  Volume: 368.375
  Hydrophobic surface: 567.517  Hydrophilic surface: 130.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.