MMsINC Database Search


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MMsINC code: MMs03071258

Type: Neutral
Formula: C₁₇H₈Cl₂F₃NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cccc2C(F)(F)F)c(c1)C(O)=O

InChI:

InChI=1/C17H8Cl2F3NO2/c18-12-5-4-8(6-13(12)19)14-7-10(16(24)25)9-2-1-3-11(15(9)23-14)17(20,21)22/h1-7H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1903 kcal/mol

Physical Properties
Molecular Weight: 386.156 g/mol	logS: -6.86313	SlogP: 6.2371	Reactive groups: 0

Topological Properties
Globularity: 0.00805408	Sterimol/B1: 2.62571	Sterimol/B2: 2.6513	Sterimol/B3: 5.31293
Sterimol/B4: 6.66541	Sterimol/L: 15.3933

Surface and Volume Properties
Accessible surface: 543.185	Positive charged surface: 171.308	Negative charged surface: 360.806	Volume: 293.75
Hydrophobic surface: 346.957	Hydrophilic surface: 196.228

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071259
PUBCHEM-ZINC03756608