MMsINC Database Search


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MMsINC code: MMs00796204

Type: Neutral
Formula: C₁₈H₁₁F₃O₅

SMILES:

FC(F)(F)C=1Oc2c(ccc(OC)c2)C(=O)C=1c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H11F3O5/c1-25-11-6-7-12-13(8-11)26-16(18(19,20)21)14(15(12)22)9-2-4-10(5-3-9)17(23)24/h2-8H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2718 kcal/mol

Physical Properties
Molecular Weight: 364.275 g/mol	logS: -5.66085	SlogP: 4.362	Reactive groups: 1

Topological Properties
Globularity: 0.0376402	Sterimol/B1: 3.08735	Sterimol/B2: 3.44103	Sterimol/B3: 3.55649
Sterimol/B4: 5.47608	Sterimol/L: 18.4634

Surface and Volume Properties
Accessible surface: 545.242	Positive charged surface: 278.12	Negative charged surface: 267.123	Volume: 290.375
Hydrophobic surface: 324.123	Hydrophilic surface: 221.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00796205
CHEMBRIDGE-ZINC04834233