MMsINC Database Search


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MMsINC code: MMs01591749

Type: Neutral
Formula: C₁₈H₁₂F₂O₃

SMILES:

FC(F)Oc1ccccc1\C=C\C(=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C18H12F2O3/c19-18(20)23-15-7-3-1-5-12(15)9-10-14(21)17-11-13-6-2-4-8-16(13)22-17/h1-11,18H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1044 kcal/mol

Physical Properties
Molecular Weight: 314.287 g/mol	logS: -5.69601	SlogP: 5.3502	Reactive groups: 1

Topological Properties
Globularity: 0.00366832	Sterimol/B1: 2.63043	Sterimol/B2: 2.64578	Sterimol/B3: 4.45944
Sterimol/B4: 5.04204	Sterimol/L: 17.033

Surface and Volume Properties
Accessible surface: 549.777	Positive charged surface: 264.33	Negative charged surface: 279.604	Volume: 280.5
Hydrophobic surface: 425.897	Hydrophilic surface: 123.88

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.