MMsINC Database Search


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

MMsINC code: MMs00139591

Type: Ionized
Formula: C₁₆H₁₅FNO₂-

SMILES:

Fc1ccc(cc1)-c1n(CC=C)c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C16H16FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h2-7,9H,1,8,10-11H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6823 kcal/mol

Physical Properties
Molecular Weight: 272.299 g/mol	logS: -3.23466	SlogP: 2.42907	Reactive groups: 0

Topological Properties
Globularity: 0.127058	Sterimol/B1: 2.18921	Sterimol/B2: 3.43136	Sterimol/B3: 3.87291
Sterimol/B4: 7.45809	Sterimol/L: 14.8521

Surface and Volume Properties
Accessible surface: 493.009	Positive charged surface: 266.824	Negative charged surface: 226.185	Volume: 265.75
Hydrophobic surface: 353.498	Hydrophilic surface: 139.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00139590
ASINEX-ZINC00559682