MMsINC Database Search


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MMsINC code: MMs02349523

Type: Ionized
Formula: C₉H₇F₃NO₂-

SMILES:

FC(F)(F)c1cc(ccc1NC)C(=O)[O-]

InChI:

InChI=1/C9H8F3NO2/c1-13-7-3-2-5(8(14)15)4-6(7)9(10,11)12/h2-4,13H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4359 kcal/mol

Physical Properties
Molecular Weight: 218.154 g/mol	logS: -2.46774	SlogP: 1.4221	Reactive groups: 0

Topological Properties
Globularity: 0.0323918	Sterimol/B1: 2.58148	Sterimol/B2: 2.58471	Sterimol/B3: 3.0068
Sterimol/B4: 5.66688	Sterimol/L: 11.6853

Surface and Volume Properties
Accessible surface: 370.863	Positive charged surface: 164.001	Negative charged surface: 206.862	Volume: 170.75
Hydrophobic surface: 178.729	Hydrophilic surface: 192.134

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:

MMs02349522
NCID-ZINC01725720