MMsINC Database Search


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MMsINC code: MMs01672005

Type: Neutral
Formula: C₁₅H₁₂F₂O₄

SMILES:

FC(F)Oc1ccc(cc1)\C=C\C(OCc1occc1)=O

InChI:

InChI=1/C15H12F2O4/c16-15(17)21-12-6-3-11(4-7-12)5-8-14(18)20-10-13-2-1-9-19-13/h1-9,15H,10H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1633 kcal/mol

Physical Properties
Molecular Weight: 294.253 g/mol	logS: -3.92615	SlogP: 4.3239	Reactive groups: 0

Topological Properties
Globularity: 0.0223352	Sterimol/B1: 2.42498	Sterimol/B2: 2.99769	Sterimol/B3: 3.50438
Sterimol/B4: 5.98607	Sterimol/L: 17.2604

Surface and Volume Properties
Accessible surface: 530.558	Positive charged surface: 248.028	Negative charged surface: 282.53	Volume: 255.375
Hydrophobic surface: 380.687	Hydrophilic surface: 149.871

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.