MMsINC Database Search


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MMsINC code: MMs01608314

Type: Neutral
Formula: C₁₇H₉F₃O₆

SMILES:

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

InChI:

InChI=1/C17H9F3O6/c18-17(19,20)15-14(25-10-4-1-8(2-5-10)16(23)24)13(22)11-6-3-9(21)7-12(11)26-15/h1-7,21H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3764 kcal/mol

Physical Properties
Molecular Weight: 366.247 g/mol	logS: -5.28977	SlogP: 3.9383	Reactive groups: 1

Topological Properties
Globularity: 0.111838	Sterimol/B1: 3.27753	Sterimol/B2: 4.24144	Sterimol/B3: 4.45469
Sterimol/B4: 4.93464	Sterimol/L: 16.0645

Surface and Volume Properties
Accessible surface: 533.616	Positive charged surface: 238.084	Negative charged surface: 295.532	Volume: 280.75
Hydrophobic surface: 264.946	Hydrophilic surface: 268.67

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01608315
ENAMINE-ZINC05344421