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PUBCHEM-ZINC06190738

 MMsINC code: MMs03590975
Type: Neutral
Formula: C26H25Cl2NO4
SMILES:   ClCC(OC(=O)C(N1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O)C(C)C)C
Cl
InChI:   InChI=1/C26H25Cl2NO4/c1-13(2)23(26(32)33-14(11-27)12-28)29-24(30)21-19-15-7-3-4-8-16(15)20(22(21)25(29)31)18-10-6-5-9-17(18)19/h3-10,13-14,19-23H,11-12H2,1-2H3/t19-,20+,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.395 g/mol  logS: -6.02837  SlogP: 4.2926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15122  Sterimol/B1: 2.28148  Sterimol/B2: 4.33655  Sterimol/B3: 4.85289
  Sterimol/B4: 9.25395  Sterimol/L: 16.4287 
 
 Surface and Volume Properties
  Accessible surface: 667.12  Positive charged surface: 380.571  Negative charged surface: 286.549  Volume: 434.625
  Hydrophobic surface: 490.646  Hydrophilic surface: 176.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.