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NCID-ZINC01617453

 MMsINC code: MMs02266622
Type: Tautomer
Formula: C17H10Cl2N2O4
SMILES:   Clc1ccc(N2C(=O)C(=O)\C(=C(/O)\Nc3ccc(Cl)cc3)\C2=O)cc1
InChI:   InChI=1/C17H10Cl2N2O4/c18-9-1-5-11(6-2-9)20-15(23)13-14(22)17(25)21(16(13)24)12-7-3-10(19)4-8-12/h1-8,20,23H/b15-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.183 g/mol  logS: -5.65331  SlogP: 3.3174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100745  Sterimol/B1: 2.10759  Sterimol/B2: 3.21071  Sterimol/B3: 3.26485
  Sterimol/B4: 5.42525  Sterimol/L: 19.8938 
 
 Surface and Volume Properties
  Accessible surface: 562.34  Positive charged surface: 223.272  Negative charged surface: 339.068  Volume: 304.125
  Hydrophobic surface: 425.975  Hydrophilic surface: 136.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs02266618
NCID-ZINC01617453