MMsINC Database Search


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MMsINC code: MMs03071686

Type: Neutral
Formula: C₁₆H₈ClF₂NO₂

SMILES:

Clc1cc2c(nc(cc2C(O)=O)-c2cc(F)c(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0897 kcal/mol

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

Topological Properties
Globularity: 0.000101121	Sterimol/B1: 2.10216	Sterimol/B2: 2.11268	Sterimol/B3: 3.31065
Sterimol/B4: 7.39289	Sterimol/L: 15.6996

Surface and Volume Properties
Accessible surface: 494.642	Positive charged surface: 194.633	Negative charged surface: 288.938	Volume: 260.75
Hydrophobic surface: 386.494	Hydrophilic surface: 108.148

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

MMs03071687
PUBCHEM-ZINC03757128