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PUBCHEM-ZINC07003237

 MMsINC code: MMs03909412
Type: Ionized
Formula: C25H16ClN2O6-
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)/p-1/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.864 g/mol  logS: -7.31139  SlogP: 3.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203191  Sterimol/B1: 2.51644  Sterimol/B2: 3.69073  Sterimol/B3: 6.14156
  Sterimol/B4: 7.47829  Sterimol/L: 18.8785 
 
 Surface and Volume Properties
  Accessible surface: 724.161  Positive charged surface: 333.395  Negative charged surface: 390.767  Volume: 415.875
  Hydrophobic surface: 496.052  Hydrophilic surface: 228.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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: 1
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Parent related molecule:


MMs03909411
PUBCHEM-ZINC07003237