MMsINC Database Search


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MMsINC code: MMs02226058

Type: Ionized
Formula: C₁₆H₁₇FNO₃-

SMILES:

Fc1ccc2c([nH]c3c2CCOC3(CC(=O)[O-])CC)c1C

InChI:

InChI=1/C16H18FNO3/c1-3-16(8-13(19)20)15-11(6-7-21-16)10-4-5-12(17)9(2)14(10)18-15/h4-5,18H,3,6-8H2,1-2H3,(H,19,20)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0353 kcal/mol

Physical Properties
Molecular Weight: 290.314 g/mol	logS: -3.25041	SlogP: 2.24489	Reactive groups: 0

Topological Properties
Globularity: 0.199606	Sterimol/B1: 2.16807	Sterimol/B2: 3.43166	Sterimol/B3: 5.77728
Sterimol/B4: 6.36001	Sterimol/L: 13.1802

Surface and Volume Properties
Accessible surface: 492.676	Positive charged surface: 294.461	Negative charged surface: 192.802	Volume: 267.75
Hydrophobic surface: 380.229	Hydrophilic surface: 112.447

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:

MMs02226057
NCID-ZINC01564408