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MMsINC code: MMs00775810

Type: Ionized
Formula: C₁₅H₁₃F₃NO₃-

SMILES:

FC(F)(F)c1cc(NC(=O)C2CC=CCC2C(=O)[O-])ccc1

InChI:

InChI=1/C15H14F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h1-5,8,11-12H,6-7H2,(H,19,20)(H,21,22)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3548 kcal/mol

Physical Properties
Molecular Weight: 312.267 g/mol	logS: -2.83127	SlogP: 2.2877	Reactive groups: 0

Topological Properties
Globularity: 0.0387982	Sterimol/B1: 2.49696	Sterimol/B2: 2.74402	Sterimol/B3: 3.65083
Sterimol/B4: 5.92609	Sterimol/L: 14.9327

Surface and Volume Properties
Accessible surface: 491.618	Positive charged surface: 223.659	Negative charged surface: 267.959	Volume: 261
Hydrophobic surface: 271.06	Hydrophilic surface: 220.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00775809
CHEMBRIDGE-ZINC04673269