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PUBCHEM-ZINC02867435

 MMsINC code: MMs02947028
Type: Neutral
Formula: C25H26ClNO3
SMILES:   Clc1cc(C(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C25H26ClNO3/c1-17(2)30-21-11-8-18(9-12-21)16-27-25(29)15-22(19-6-4-3-5-7-19)23-14-20(26)10-13-24(23)28/h3-14,17,22,28H,15-16H2,1-2H3,(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.94 g/mol  logS: -5.9619  SlogP: 5.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863669  Sterimol/B1: 3.80367  Sterimol/B2: 4.63187  Sterimol/B3: 5.63314
  Sterimol/B4: 7.45778  Sterimol/L: 19.0093 
 
 Surface and Volume Properties
  Accessible surface: 742.128  Positive charged surface: 424.566  Negative charged surface: 317.563  Volume: 413.125
  Hydrophobic surface: 621.11  Hydrophilic surface: 121.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.