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MMsINC code: MMs02273543

Type: Ionized
Formula: C₁₃H₁₄F₂NO₃-

SMILES:

FCCN(CCF)c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C13H15F2NO3/c14-5-7-16(8-6-15)11-3-1-10(2-4-11)9-12(17)13(18)19/h1-4H,5-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1691 kcal/mol

Physical Properties
Molecular Weight: 270.255 g/mol	logS: -2.58234	SlogP: 0.29347	Reactive groups: 1

Topological Properties
Globularity: 0.0587161	Sterimol/B1: 2.64769	Sterimol/B2: 3.21518	Sterimol/B3: 3.27501
Sterimol/B4: 6.19698	Sterimol/L: 14.183

Surface and Volume Properties
Accessible surface: 484.867	Positive charged surface: 265.912	Negative charged surface: 218.955	Volume: 241.5
Hydrophobic surface: 271.17	Hydrophilic surface: 213.697

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02273542
NCID-ZINC01627309