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CHEMDIV-ZINC06301473

 MMsINC code: MMs00998333
Type: Neutral
Formula: C22H21ClN2O3
SMILES:   Clc1cc(NC(=O)Cn2c(ccc2CCC(O)=O)-c2ccccc2)ccc1C
InChI:   InChI=1/C22H21ClN2O3/c1-15-7-8-17(13-19(15)23)24-21(26)14-25-18(10-12-22(27)28)9-11-20(25)16-5-3-2-4-6-16/h2-9,11,13H,10,12,14H2,1H3,(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.874 g/mol  logS: -5.07419  SlogP: 5.03919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113919  Sterimol/B1: 2.56476  Sterimol/B2: 5.02639  Sterimol/B3: 5.18783
  Sterimol/B4: 9.05543  Sterimol/L: 15.1097 
 
 Surface and Volume Properties
  Accessible surface: 658.169  Positive charged surface: 352.448  Negative charged surface: 305.722  Volume: 372
  Hydrophobic surface: 526.106  Hydrophilic surface: 132.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00998334
CHEMDIV-ZINC06301473