MMsINC Database Search


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MMsINC code: MMs00043115

Type: Neutral
Formula: C₁₂H₇F₃O₃

SMILES:

FC(F)(F)Oc1ccccc1-c1oc(cc1)C=O

InChI:

InChI=1/C12H7F3O3/c13-12(14,15)18-11-4-2-1-3-9(11)10-6-5-8(7-16)17-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1745 kcal/mol

Physical Properties
Molecular Weight: 256.179 g/mol	logS: -4.72707	SlogP: 4.0776	Reactive groups: 1

Topological Properties
Globularity: 0.0687524	Sterimol/B1: 2.46078	Sterimol/B2: 2.8885	Sterimol/B3: 3.40624
Sterimol/B4: 7.51716	Sterimol/L: 12.3785

Surface and Volume Properties
Accessible surface: 432.283	Positive charged surface: 187.236	Negative charged surface: 245.047	Volume: 202.75
Hydrophobic surface: 246.715	Hydrophilic surface: 185.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.