MMsINC Database Search


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MMsINC code: MMs03071688

Type: Neutral
Formula: C₁₆H₈ClF₂NO₂

SMILES:

Clc1cc2c(nc(cc2C(O)=O)-c2cc(F)ccc2F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.847 kcal/mol

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

Topological Properties
Globularity: 0.000103094	Sterimol/B1: 2.10554	Sterimol/B2: 2.10778	Sterimol/B3: 4.33045
Sterimol/B4: 6.37424	Sterimol/L: 15.42

Surface and Volume Properties
Accessible surface: 495.366	Positive charged surface: 202.102	Negative charged surface: 282.193	Volume: 258.875
Hydrophobic surface: 386.867	Hydrophilic surface: 108.499

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

MMs03071689
PUBCHEM-ZINC03757129