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OAKWOOD-ZINC04294449

 MMsINC code: MMs02552072
Type: Neutral
Formula: C24H19Cl2NO4
SMILES:   Clc1cc(ccc1Cl)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)22(12-23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.325 g/mol  logS: -7.20688  SlogP: 6.1434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141951  Sterimol/B1: 3.51916  Sterimol/B2: 4.30407  Sterimol/B3: 5.67873
  Sterimol/B4: 7.59142  Sterimol/L: 15.7313 
 
 Surface and Volume Properties
  Accessible surface: 704.562  Positive charged surface: 337.722  Negative charged surface: 357.414  Volume: 404.125
  Hydrophobic surface: 575.143  Hydrophilic surface: 129.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules


MMs02552073
OAKWOOD-ZINC04294449