MMsINC Database Search


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MMsINC code: MMs03071232

Type: Neutral
Formula: C₁₇H₉ClF₃NO₂

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2C(F)(F)F)c(c1)C(O)=O

InChI:

InChI=1/C17H9ClF3NO2/c18-10-4-1-3-9(7-10)14-8-12(16(23)24)11-5-2-6-13(15(11)22-14)17(19,20)21/h1-8H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0451 kcal/mol

Physical Properties
Molecular Weight: 351.711 g/mol	logS: -6.12884	SlogP: 5.5837	Reactive groups: 0

Topological Properties
Globularity: 0.00825206	Sterimol/B1: 2.62811	Sterimol/B2: 2.64811	Sterimol/B3: 3.82663
Sterimol/B4: 8.13582	Sterimol/L: 14.4057

Surface and Volume Properties
Accessible surface: 520.051	Positive charged surface: 182.44	Negative charged surface: 326.54	Volume: 279.5
Hydrophobic surface: 324.23	Hydrophilic surface: 195.821

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

MMs03071233
PUBCHEM-ZINC03756581