MMsINC Database Search


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MMsINC code: MMs02112773

Type: Ionized
Formula: C₉H₄ClF₃NO₃-

SMILES:

Clc1cc(NC(=O)C(F)(F)F)c(cc1)C(=O)[O-]

InChI:

InChI=1/C9H5ClF3NO3/c10-4-1-2-5(7(15)16)6(3-4)14-8(17)9(11,12)13/h1-3H,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2006 kcal/mol

Physical Properties
Molecular Weight: 266.582 g/mol	logS: -3.6341	SlogP: 1.6242	Reactive groups: 0

Topological Properties
Globularity: 0.0177972	Sterimol/B1: 2.38511	Sterimol/B2: 2.7159	Sterimol/B3: 4.73823
Sterimol/B4: 5.62389	Sterimol/L: 11.662

Surface and Volume Properties
Accessible surface: 394.304	Positive charged surface: 96.2223	Negative charged surface: 298.081	Volume: 184.25
Hydrophobic surface: 178.606	Hydrophilic surface: 215.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02112772
KEYORGANICS-ZINC03119242