MMsINC Database Search


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MMsINC code: MMs03071344

Type: Neutral
Formula: C₁₆H₈ClF₂NO₂

SMILES:

Clc1c2nc(cc(c2ccc1)C(O)=O)-c1ccc(F)cc1F

InChI:

InChI=1/C16H8ClF2NO2/c17-12-3-1-2-9-11(16(21)22)7-14(20-15(9)12)10-5-4-8(18)6-13(10)19/h1-7H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9886 kcal/mol

Physical Properties
Molecular Weight: 319.694 g/mol	logS: -5.66225	SlogP: 4.5316	Reactive groups: 0

Topological Properties
Globularity: 0.000576559	Sterimol/B1: 2.15882	Sterimol/B2: 2.20316	Sterimol/B3: 4.84053
Sterimol/B4: 7.00064	Sterimol/L: 14.4789

Surface and Volume Properties
Accessible surface: 488.242	Positive charged surface: 208.58	Negative charged surface: 268.562	Volume: 258
Hydrophobic surface: 381.067	Hydrophilic surface: 107.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs03071345
PUBCHEM-ZINC03756689