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PUBCHEM-ZINC02988597

 MMsINC code: MMs02975602
Type: Neutral
Formula: C25H17ClN2O6
SMILES:   Clc1ccccc1COc1ccc(N2C(=O)\C(=C/c3ccc(cc3)C(O)=O)\C(=O)NC2=O)
cc1
InChI:   InChI=1/C25H17ClN2O6/c26-21-4-2-1-3-17(21)14-34-19-11-9-18(10-12-19)28-23(30)20(22(29)27-25(28)33)13-15-5-7-16(8-6-15)24(31)32/h1-13H,14H2,(H,31,32)(H,27,29,33)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.872 g/mol  logS: -7.05094  SlogP: 4.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307679  Sterimol/B1: 3.62683  Sterimol/B2: 3.64294  Sterimol/B3: 4.13068
  Sterimol/B4: 5.72121  Sterimol/L: 24.2566 
 
 Surface and Volume Properties
  Accessible surface: 738.385  Positive charged surface: 372.991  Negative charged surface: 365.395  Volume: 409.125
  Hydrophobic surface: 517.242  Hydrophilic surface: 221.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02975603
PUBCHEM-ZINC02988597