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NCID-ZINC05723811

 MMsINC code: MMs02490632
Type: Tautomer
Formula: C26H17Cl2NO6
SMILES:   Clc1cc(ccc1Cl)C(=O)\C(=C(\O)/C(=O)Nc1ccc(cc1)C(=O)C)\C1OC(=O
)c2c1cccc2
InChI:   InChI=1/C26H17Cl2NO6/c1-13(30)14-6-9-16(10-7-14)29-25(33)23(32)21(22(31)15-8-11-19(27)20(28)12-15)24-17-4-2-3-5-18(17)26(34)35-24/h2-12,24,32H,1H3,(H,29,33)/b23-21+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.329 g/mol  logS: -7.95503  SlogP: 5.8367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.081317  Sterimol/B1: 3.93594  Sterimol/B2: 4.14768  Sterimol/B3: 5.94866
  Sterimol/B4: 8.36175  Sterimol/L: 18.9427 
 
 Surface and Volume Properties
  Accessible surface: 742.99  Positive charged surface: 318.215  Negative charged surface: 424.775  Volume: 433.375
  Hydrophobic surface: 569.694  Hydrophilic surface: 173.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02490629
NCID-ZINC05723811