MMsINC Database Search


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MMsINC code: MMs00184813

Type: Neutral
Formula: C₁₈H₁₁F₃O₅

SMILES:

FC(F)(F)C=1Oc2c(ccc(O)c2)C(=O)C=1c1cc2OCCOc2cc1

InChI:

InChI=1/C18H11F3O5/c19-18(20,21)17-15(9-1-4-12-14(7-9)25-6-5-24-12)16(23)11-3-2-10(22)8-13(11)26-17/h1-4,7-8,22H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.62 kcal/mol

Physical Properties
Molecular Weight: 364.275 g/mol	logS: -5.52872	SlogP: 4.132	Reactive groups: 1

Topological Properties
Globularity: 0.0480249	Sterimol/B1: 2.40885	Sterimol/B2: 3.82622	Sterimol/B3: 4.40707
Sterimol/B4: 5.38526	Sterimol/L: 16.977

Surface and Volume Properties
Accessible surface: 542.923	Positive charged surface: 298.855	Negative charged surface: 244.068	Volume: 288.875
Hydrophobic surface: 352.103	Hydrophilic surface: 190.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.