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ENAMINE-ZINC03366012

 MMsINC code: MMs01398610
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cccc(NC(=O)COC(=O)CCCc2c3c([nH]c2)cccc3)c1C
InChI:   InChI=1/C21H21ClN2O3/c1-14-17(22)8-5-10-18(14)24-20(25)13-27-21(26)11-4-6-15-12-23-19-9-3-2-7-16(15)19/h2-3,5,7-10,12,23H,4,6,11,13H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -5.09286  SlogP: 4.63429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301997  Sterimol/B1: 2.24615  Sterimol/B2: 2.54294  Sterimol/B3: 4.30358
  Sterimol/B4: 6.39046  Sterimol/L: 21.6854 
 
 Surface and Volume Properties
  Accessible surface: 681.641  Positive charged surface: 386.446  Negative charged surface: 290.835  Volume: 360.75
  Hydrophobic surface: 556.834  Hydrophilic surface: 124.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.