MMsINC Database Search


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

MMsINC code: MMs00054445

Type: Ionized
Formula: C₁₅H₁₇F₃NO₄-

SMILES:

FC(F)(F)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4144 kcal/mol

Physical Properties
Molecular Weight: 332.298 g/mol	logS: -3.96377	SlogP: 2.20257	Reactive groups: 0

Topological Properties
Globularity: 0.180823	Sterimol/B1: 3.54179	Sterimol/B2: 3.86297	Sterimol/B3: 3.91972
Sterimol/B4: 8.5687	Sterimol/L: 11.8059

Surface and Volume Properties
Accessible surface: 525.098	Positive charged surface: 266.129	Negative charged surface: 258.969	Volume: 286.5
Hydrophobic surface: 272.661	Hydrophilic surface: 252.437

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:

MMs00054444
APOLLO-ZINC02569504