MMsINC Database Search


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MMsINC code: MMs01745025

Type: Neutral
Formula: C₁₅H₈F₂O₂

SMILES:

Fc1ccc(cc1)C=1Oc2c(cc(F)cc2)C(=O)C=1

InChI:

InChI=1/C15H8F2O2/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4864 kcal/mol

Physical Properties
Molecular Weight: 258.223 g/mol	logS: -5.13845	SlogP: 3.581	Reactive groups: 1

Topological Properties
Globularity: 6.03865e-07	Sterimol/B1: 2.09734	Sterimol/B2: 2.10208	Sterimol/B3: 3.69848
Sterimol/B4: 5.22042	Sterimol/L: 14.7769

Surface and Volume Properties
Accessible surface: 443.82	Positive charged surface: 194.675	Negative charged surface: 249.145	Volume: 221.5
Hydrophobic surface: 401.416	Hydrophilic surface: 42.404

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.