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MMsINC code: MMs02136981

Type: Ionized
Formula: C₁₆H₁₈F₂NO₃-

SMILES:

Fc1cc(F)ccc1NC(=O)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C16H19F2NO3/c17-11-4-5-13(12(18)8-11)19-14(20)9-16(10-15(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9-10H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2649 kcal/mol

Physical Properties
Molecular Weight: 310.32 g/mol	logS: -4.87289	SlogP: 2.3839	Reactive groups: 0

Topological Properties
Globularity: 0.163516	Sterimol/B1: 3.18676	Sterimol/B2: 3.32206	Sterimol/B3: 4.92483
Sterimol/B4: 6.28528	Sterimol/L: 14.0717

Surface and Volume Properties
Accessible surface: 513.033	Positive charged surface: 284.527	Negative charged surface: 228.506	Volume: 280.75
Hydrophobic surface: 404.299	Hydrophilic surface: 108.734

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:

MMs02136980
MAYBRIDGE-ZINC00129720