MMsINC Database Search


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

AURORAFEINCHEMIE-ZINC05245038

MMsINC code: MMs00473103

Type: Ionized
Formula: C₁₉H₁₆FN₂O₃-

SMILES:

Fc1cc2cc(n(c2cc1)C)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H17FN2O3/c1-22-16-8-7-14(20)10-13(16)11-17(22)18(23)21-15(19(24)25)9-12-5-3-2-4-6-12/h2-8,10-11,15H,9H2,1H3,(H,21,23)(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0741 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.346 g/mol	logS: -4.24848	SlogP: 1.76757	Reactive groups: 0

Topological Properties
Globularity: 0.0994512	Sterimol/B1: 2.55043	Sterimol/B2: 3.72905	Sterimol/B3: 5.1702
Sterimol/B4: 7.78138	Sterimol/L: 14.2142

Surface and Volume Properties
Accessible surface: 556.502	Positive charged surface: 293.6	Negative charged surface: 257.505	Volume: 312.875
Hydrophobic surface: 446.566	Hydrophilic surface: 109.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00473102
AURORAFEINCHEMIE-ZINC05245038