MMsINC Database Search


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MMsINC code: MMs02170735

Type: Ionized
Formula: C₁₆H₁₀F₆NO₃-

SMILES:

FC(F)(F)c1cc(cc(Nc2ccc(OC)cc2C(=O)[O-])c1)C(F)(F)F

InChI:

InChI=1/C16H11F6NO3/c1-26-11-2-3-13(12(7-11)14(24)25)23-10-5-8(15(17,18)19)4-9(6-10)16(20,21)22/h2-7,23H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2757 kcal/mol

Physical Properties
Molecular Weight: 378.248 g/mol	logS: -5.39853	SlogP: 4.4629	Reactive groups: 0

Topological Properties
Globularity: 0.0503033	Sterimol/B1: 3.02521	Sterimol/B2: 3.94509	Sterimol/B3: 3.95935
Sterimol/B4: 6.90816	Sterimol/L: 15.9367

Surface and Volume Properties
Accessible surface: 552.938	Positive charged surface: 204.355	Negative charged surface: 348.584	Volume: 283.625
Hydrophobic surface: 258.478	Hydrophilic surface: 294.46

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:

MMs02170734
MAYBRIDGE-ZINC04361912