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PUBCHEM-ZINC05355544

 MMsINC code: MMs03246838
Type: Neutral
Formula: C23H29ClO3
SMILES:   Clc1ccc(cc1)CCCCCC(Oc1ccc(cc1)C(C)(C)C)C(O)=O
InChI:   InChI=1/C23H29ClO3/c1-23(2,3)18-11-15-20(16-12-18)27-21(22(25)26)8-6-4-5-7-17-9-13-19(24)14-10-17/h9-16,21H,4-8H2,1-3H3,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.935 g/mol  logS: -7.76177  SlogP: 6.27257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568099  Sterimol/B1: 2.39516  Sterimol/B2: 4.10186  Sterimol/B3: 5.53047
  Sterimol/B4: 9.12864  Sterimol/L: 19.8102 
 
 Surface and Volume Properties
  Accessible surface: 719.004  Positive charged surface: 422.553  Negative charged surface: 296.451  Volume: 393.625
  Hydrophobic surface: 580.596  Hydrophilic surface: 138.408
 
 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


MMs03246839
PUBCHEM-ZINC05355544