MMsINC Database Search


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MMsINC code: MMs03071112

Type: Neutral
Formula: C₁₆H₈ClF₂NO₂

SMILES:

Clc1ccccc1-c1nc2c(cc(F)cc2F)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6639 kcal/mol

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

Topological Properties
Globularity: 0.000104926	Sterimol/B1: 2.09825	Sterimol/B2: 2.1161	Sterimol/B3: 5.0644
Sterimol/B4: 5.89151	Sterimol/L: 14.4818

Surface and Volume Properties
Accessible surface: 477.156	Positive charged surface: 205.706	Negative charged surface: 260.379	Volume: 257.625
Hydrophobic surface: 373.567	Hydrophilic surface: 103.589

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

MMs03071113
PUBCHEM-ZINC03756414