MMsINC Database Search


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MMsINC code: MMs01821689

Type: Neutral
Formula: C₁₈H₁₃F₃O₄

SMILES:

FC(F)(F)C=1Oc2c(cc(C)c(O)c2)C(=O)C=1Oc1ccc(cc1)C

InChI:

InChI=1/C18H13F3O4/c1-9-3-5-11(6-4-9)24-16-15(23)12-7-10(2)13(22)8-14(12)25-17(16)18(19,20)21/h3-8,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8713 kcal/mol

Physical Properties
Molecular Weight: 350.292 g/mol	logS: -5.95476	SlogP: 4.85694	Reactive groups: 1

Topological Properties
Globularity: 0.084103	Sterimol/B1: 2.29225	Sterimol/B2: 2.82581	Sterimol/B3: 5.05138
Sterimol/B4: 7.17269	Sterimol/L: 15.4977

Surface and Volume Properties
Accessible surface: 546.884	Positive charged surface: 268.056	Negative charged surface: 278.828	Volume: 291
Hydrophobic surface: 381.921	Hydrophilic surface: 164.963

Pharmacophoric Properties
Hydrogen bond donors: 1	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.