MMsINC Database Search


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MMsINC code: MMs01303814

Type: Ionized
Formula: C₁₁H₇F₃NO₂-

SMILES:

FC(F)(F)C(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C11H8F3NO2/c12-11(13,14)9(10(16)17)7-5-15-8-4-2-1-3-6(7)8/h1-5,9,15H,(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2717 kcal/mol

Physical Properties
Molecular Weight: 242.176 g/mol	logS: -2.92365	SlogP: 1.9836	Reactive groups: 1

Topological Properties
Globularity: 0.115225	Sterimol/B1: 2.471	Sterimol/B2: 3.58896	Sterimol/B3: 4.08624
Sterimol/B4: 5.88072	Sterimol/L: 11.4537

Surface and Volume Properties
Accessible surface: 392.164	Positive charged surface: 146.398	Negative charged surface: 241.806	Volume: 189.75
Hydrophobic surface: 186.913	Hydrophilic surface: 205.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01303813
ENAMINE-ZINC03199460