MMsINC Database Search


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MMsINC code: MMs02177452

Type: Ionized
Formula: C₇H₄ClFNO₂-

SMILES:

Clc1c(C(=O)[O-])c(N)ccc1F

InChI:

InChI=1/C7H5ClFNO2/c8-6-3(9)1-2-4(10)5(6)7(11)12/h1-2H,10H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2944 kcal/mol

Physical Properties
Molecular Weight: 188.565 g/mol	logS: -2.36488	SlogP: 0.4248	Reactive groups: 0

Topological Properties
Globularity: 0.00686456	Sterimol/B1: 2.23281	Sterimol/B2: 2.27626	Sterimol/B3: 2.57146
Sterimol/B4: 6.56188	Sterimol/L: 9.29558

Surface and Volume Properties
Accessible surface: 320.264	Positive charged surface: 124.935	Negative charged surface: 195.33	Volume: 141.625
Hydrophobic surface: 197.956	Hydrophilic surface: 122.308

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:

MMs02177451
MDPI-ZINC03844208