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CHEMBRIDGE-ZINC02773972

 MMsINC code: MMs00716259
Type: Neutral
Formula: C23H25ClN2O5
SMILES:   Clc1cc(cc(OCC)c1O)C1NC(=O)N(Cc2ccccc2)C(C)=C1C(OCC)=O
InChI:   InChI=1/C23H25ClN2O5/c1-4-30-18-12-16(11-17(24)21(18)27)20-19(22(28)31-5-2)14(3)26(23(29)25-20)13-15-9-7-6-8-10-15/h6-12,20,27H,4-5,13H2,1-3H3,(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.915 g/mol  logS: -5.25661  SlogP: 4.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144325  Sterimol/B1: 2.14786  Sterimol/B2: 2.74961  Sterimol/B3: 5.56716
  Sterimol/B4: 11.1657  Sterimol/L: 16.5436 
 
 Surface and Volume Properties
  Accessible surface: 685.295  Positive charged surface: 425.37  Negative charged surface: 259.925  Volume: 407.75
  Hydrophobic surface: 514.234  Hydrophilic surface: 171.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.