MMsINC Database Search


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MMsINC code: MMs02620302

Type: Neutral
Formula: C₁₈H₁₃F₃O₆

SMILES:

FC(F)(F)C=1Oc2c(C(=O)C=1c1oc(cc1)C(OCC)=O)c(cc(O)c2)C

InChI:

InChI=1/C18H13F3O6/c1-3-25-17(24)11-5-4-10(26-11)14-15(23)13-8(2)6-9(22)7-12(13)27-16(14)18(19,20)21/h4-7,22H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6527 kcal/mol

Physical Properties
Molecular Weight: 382.29 g/mol	logS: -6.36647	SlogP: 4.43892	Reactive groups: 1

Topological Properties
Globularity: 0.0970485	Sterimol/B1: 2.37099	Sterimol/B2: 3.86419	Sterimol/B3: 5.54429
Sterimol/B4: 6.33095	Sterimol/L: 17.2692

Surface and Volume Properties
Accessible surface: 592.727	Positive charged surface: 319.858	Negative charged surface: 272.869	Volume: 308.625
Hydrophobic surface: 364.54	Hydrophilic surface: 228.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.