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PUBCHEM-ZINC01197052

 MMsINC code: MMs02786440
Type: Neutral
Formula: C23H22ClNO3
SMILES:   Clc1ccc(cc1)C(NC(=O)CCC)c1c2c(ccc1OC(=O)C)cccc2
InChI:   InChI=1/C23H22ClNO3/c1-3-6-21(27)25-23(17-9-12-18(24)13-10-17)22-19-8-5-4-7-16(19)11-14-20(22)28-15(2)26/h4-5,7-14,23H,3,6H2,1-2H3,(H,25,27)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.886 g/mol  logS: -6.98895  SlogP: 5.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414035  Sterimol/B1: 2.43598  Sterimol/B2: 3.95507  Sterimol/B3: 7.41528
  Sterimol/B4: 9.99564  Sterimol/L: 15.2329 
 
 Surface and Volume Properties
  Accessible surface: 651.469  Positive charged surface: 335.574  Negative charged surface: 306.316  Volume: 377.25
  Hydrophobic surface: 576.111  Hydrophilic surface: 75.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.