MMsINC Database Search


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MMsINC code: MMs02345145

Type: Ionized
Formula: C₈H₆F₂NO₂-

SMILES:

Fc1cc(cc(F)c1NC)C(=O)[O-]

InChI:

InChI=1/C8H7F2NO2/c1-11-7-5(9)2-4(8(12)13)3-6(7)10/h2-3,11H,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.327 kcal/mol

Physical Properties
Molecular Weight: 186.137 g/mol	logS: -2.00115	SlogP: 0.37	Reactive groups: 0

Topological Properties
Globularity: 0.0133091	Sterimol/B1: 2.37898	Sterimol/B2: 2.38035	Sterimol/B3: 3.32589
Sterimol/B4: 4.52027	Sterimol/L: 11.7357

Surface and Volume Properties
Accessible surface: 344.603	Positive charged surface: 183.592	Negative charged surface: 161.011	Volume: 151.625
Hydrophobic surface: 233.539	Hydrophilic surface: 111.064

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:

MMs02345144
NCID-ZINC01720158