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PUBCHEM-ZINC03746137

 MMsINC code: MMs03068240
Type: Neutral
Formula: C22H24ClNO3
SMILES:   Clc1cc(-c2[nH]c3c(cc(cc3)C(C)(C)C)c2CC(O)=O)c(OCC)cc1
InChI:   InChI=1/C22H24ClNO3/c1-5-27-19-9-7-14(23)11-17(19)21-16(12-20(25)26)15-10-13(22(2,3)4)6-8-18(15)24-21/h6-11,24H,5,12H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.891 g/mol  logS: -7.23229  SlogP: 5.81157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165302  Sterimol/B1: 2.32877  Sterimol/B2: 3.97694  Sterimol/B3: 6.59216
  Sterimol/B4: 9.81509  Sterimol/L: 16.1855 
 
 Surface and Volume Properties
  Accessible surface: 657.649  Positive charged surface: 384.824  Negative charged surface: 269.443  Volume: 371.5
  Hydrophobic surface: 476.962  Hydrophilic surface: 180.687
 
 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


MMs03068241
PUBCHEM-ZINC03746137