MMsINC Database Search


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MMsINC code: MMs00531137

Type: Neutral
Formula: C₁₁H₇F₆NO₃

SMILES:

FC(F)(F)C(C(=O)Nc1ccccc1C(O)=O)C(F)(F)F

InChI:

InChI=1/C11H7F6NO3/c12-10(13,14)7(11(15,16)17)8(19)18-6-4-2-1-3-5(6)9(20)21/h1-4,7H,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2955 kcal/mol

Physical Properties
Molecular Weight: 315.169 g/mol	logS: -3.47883	SlogP: 3.9039	Reactive groups: 1

Topological Properties
Globularity: 0.0819495	Sterimol/B1: 3.3228	Sterimol/B2: 3.34588	Sterimol/B3: 3.78383
Sterimol/B4: 6.4287	Sterimol/L: 12.4488

Surface and Volume Properties
Accessible surface: 438.406	Positive charged surface: 160.623	Negative charged surface: 277.783	Volume: 217.125
Hydrophobic surface: 164.429	Hydrophilic surface: 273.977

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00531138
CHEMBLOCK-ZINC02317717