MMsINC Database Search


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MMsINC code: MMs03677483

Type: Ionized
Formula: C₁₇H₈ClF₃NO₂-

SMILES:

Clc1ccccc1-c1nc2c(cc(cc2)C(F)(F)F)c(c1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5727 kcal/mol

Physical Properties
Molecular Weight: 350.703 g/mol	logS: -6.38929	SlogP: 4.249	Reactive groups: 0

Topological Properties
Globularity: 0.0559345	Sterimol/B1: 2.25957	Sterimol/B2: 3.13532	Sterimol/B3: 5.3253
Sterimol/B4: 6.9678	Sterimol/L: 15.3094

Surface and Volume Properties
Accessible surface: 528.254	Positive charged surface: 168.014	Negative charged surface: 352.397	Volume: 276.5
Hydrophobic surface: 330.029	Hydrophilic surface: 198.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03677482
PUBCHEM-ZINC06343820