MMsINC Database Search


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MMsINC code: MMs01430136

Type: Neutral
Formula: C₁₅H₁₁F₃O₄

SMILES:

FC(F)(F)c1ccccc1COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C15H11F3O4/c16-15(17,18)12-4-2-1-3-9(12)8-22-14(21)11-6-5-10(19)7-13(11)20/h1-7,19-20H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2327 kcal/mol

Physical Properties
Molecular Weight: 312.243 g/mol	logS: -3.86716	SlogP: 4.0515	Reactive groups: 0

Topological Properties
Globularity: 0.0119038	Sterimol/B1: 2.44288	Sterimol/B2: 2.53919	Sterimol/B3: 2.83132
Sterimol/B4: 6.66529	Sterimol/L: 15.1888

Surface and Volume Properties
Accessible surface: 503.994	Positive charged surface: 229.496	Negative charged surface: 274.499	Volume: 254.5
Hydrophobic surface: 283.452	Hydrophilic surface: 220.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.