MMsINC Database Search


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MMsINC code: MMs03072993

Type: Ionized
Formula: C₁₇H₁₃FNO₃-

SMILES:

Fc1cc2c([nH]c(-c3cc(OC)ccc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C17H14FNO3/c1-22-12-4-2-3-10(7-12)17-14(9-16(20)21)13-8-11(18)5-6-15(13)19-17/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5157 kcal/mol

Physical Properties
Molecular Weight: 298.293 g/mol	logS: -4.70664	SlogP: 2.27497	Reactive groups: 0

Topological Properties
Globularity: 0.0605901	Sterimol/B1: 2.0446	Sterimol/B2: 4.28809	Sterimol/B3: 4.72894
Sterimol/B4: 5.12744	Sterimol/L: 15.0811

Surface and Volume Properties
Accessible surface: 511.455	Positive charged surface: 280.594	Negative charged surface: 225.449	Volume: 272.875
Hydrophobic surface: 409.87	Hydrophilic surface: 101.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03072992
PUBCHEM-ZINC03759882