MMsINC Database Search


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

MMsINC code: MMs00139581

Type: Ionized
Formula: C₁₆H₁₇FNO₂-

SMILES:

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

InChI:

InChI=1/C16H18FNO2/c1-11(2)18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9,11H,8,10H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5308 kcal/mol

Physical Properties
Molecular Weight: 274.315 g/mol	logS: -3.39285	SlogP: 2.65307	Reactive groups: 0

Topological Properties
Globularity: 0.152207	Sterimol/B1: 2.50351	Sterimol/B2: 2.50434	Sterimol/B3: 4.7715
Sterimol/B4: 6.84312	Sterimol/L: 15.1714

Surface and Volume Properties
Accessible surface: 499.923	Positive charged surface: 268.04	Negative charged surface: 231.883	Volume: 270.25
Hydrophobic surface: 370.214	Hydrophilic surface: 129.709

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:

MMs00139580
ASINEX-ZINC00559555