MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02712665

Type: Ionized
Formula: C₁₅H₁₁F₂N₂O₃-

SMILES:

Fc1cc(F)ccc1NC(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H12F2N2O3/c16-11-5-6-13(12(17)7-11)19-15(22)18-8-9-1-3-10(4-2-9)14(20)21/h1-7H,8H2,(H,20,21)(H2,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6067 kcal/mol

Physical Properties
Molecular Weight: 305.26 g/mol	logS: -4.0159	SlogP: 1.9164	Reactive groups: 0

Topological Properties
Globularity: 0.047483	Sterimol/B1: 2.43703	Sterimol/B2: 3.30038	Sterimol/B3: 4.66237
Sterimol/B4: 4.84915	Sterimol/L: 17.676

Surface and Volume Properties
Accessible surface: 521.709	Positive charged surface: 248.08	Negative charged surface: 273.628	Volume: 263
Hydrophobic surface: 368.914	Hydrophilic surface: 152.795

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:

MMs02712664
PUBCHEM-ZINC00611214