MMsINC Database Search


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MMsINC code: MMs02712015

Type: Ionized
Formula: C₁₆H₁₂F₃N₂O₃-

SMILES:

FC(F)(F)c1ccccc1NC(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H13F3N2O3/c17-16(18,19)12-3-1-2-4-13(12)21-15(24)20-9-10-5-7-11(8-6-10)14(22)23/h1-8H,9H2,(H,22,23)(H2,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3655 kcal/mol

Physical Properties
Molecular Weight: 337.277 g/mol	logS: -4.48249	SlogP: 2.9685	Reactive groups: 0

Topological Properties
Globularity: 0.0480861	Sterimol/B1: 3.64074	Sterimol/B2: 3.64446	Sterimol/B3: 3.87358
Sterimol/B4: 4.87022	Sterimol/L: 17.5464

Surface and Volume Properties
Accessible surface: 549.475	Positive charged surface: 236.566	Negative charged surface: 312.909	Volume: 279.5
Hydrophobic surface: 312.653	Hydrophilic surface: 236.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02712014
PUBCHEM-ZINC00609656