MMsINC Database Search


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MMsINC code: MMs02237495

Type: Ionized
Formula: C₁₄H₈ClF₃NO₂-

SMILES:

Clc1ccc(cc1Nc1ccccc1C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C14H9ClF3NO2/c15-10-6-5-8(14(16,17)18)7-12(10)19-11-4-2-1-3-9(11)13(20)21/h1-7,19H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7719 kcal/mol

Physical Properties
Molecular Weight: 314.67 g/mol	logS: -5.02589	SlogP: 3.7774	Reactive groups: 0

Topological Properties
Globularity: 0.0674561	Sterimol/B1: 2.84347	Sterimol/B2: 2.892	Sterimol/B3: 3.67977
Sterimol/B4: 6.97387	Sterimol/L: 12.6689

Surface and Volume Properties
Accessible surface: 481.177	Positive charged surface: 158.96	Negative charged surface: 322.217	Volume: 247.25
Hydrophobic surface: 305.493	Hydrophilic surface: 175.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02237494
NCID-ZINC01579743