MMsINC Database Search


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MMsINC code: MMs00492611

Type: Neutral
Formula: C₁₅H₈F₄O₂

SMILES:

FC(F)(C(F)F)C=1Oc2c(ccc3c2cccc3)C(=O)C=1

InChI:

InChI=1/C15H8F4O2/c16-14(17)15(18,19)12-7-11(20)10-6-5-8-3-1-2-4-9(8)13(10)21-12/h1-7,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2498 kcal/mol

Physical Properties
Molecular Weight: 296.219 g/mol	logS: -5.88992	SlogP: 5.039	Reactive groups: 1

Topological Properties
Globularity: 0.037757	Sterimol/B1: 2.81059	Sterimol/B2: 2.97968	Sterimol/B3: 3.35555
Sterimol/B4: 6.71314	Sterimol/L: 12.9054

Surface and Volume Properties
Accessible surface: 454.057	Positive charged surface: 169.528	Negative charged surface: 273.458	Volume: 232.375
Hydrophobic surface: 283.504	Hydrophilic surface: 170.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.