MMsINC Database Search


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MMsINC code: MMs00610964

Type: Neutral
Formula: C₁₃H₈F₄O₄

SMILES:

Fc1c(OCc2oc(cc2)C(OC)=O)c(F)c(F)cc1F

InChI:

InChI=1/C13H8F4O4/c1-19-13(18)9-3-2-6(21-9)5-20-12-10(16)7(14)4-8(15)11(12)17/h2-4H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3226 kcal/mol

Physical Properties
Molecular Weight: 304.195 g/mol	logS: -4.6693	SlogP: 3.468	Reactive groups: 0

Topological Properties
Globularity: 0.0161726	Sterimol/B1: 2.49921	Sterimol/B2: 2.92069	Sterimol/B3: 3.01891
Sterimol/B4: 6.22647	Sterimol/L: 15.7949

Surface and Volume Properties
Accessible surface: 495.778	Positive charged surface: 256.975	Negative charged surface: 238.803	Volume: 231.875
Hydrophobic surface: 425.808	Hydrophilic surface: 69.97

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.