MMsINC Database Search


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MMsINC code: MMs00412292

Type: Neutral
Formula: C₁₅H₉F₃O₅

SMILES:

FC(F)(F)c1cc(ccc1)-c1oc(cc1)C=C(C(O)=O)C(O)=O

InChI:

InChI=1/C15H9F3O5/c16-15(17,18)9-3-1-2-8(6-9)12-5-4-10(23-12)7-11(13(19)20)14(21)22/h1-7H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9662 kcal/mol

Physical Properties
Molecular Weight: 326.226 g/mol	logS: -5.06883	SlogP: 3.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0385065	Sterimol/B1: 2.79283	Sterimol/B2: 3.59478	Sterimol/B3: 3.95889
Sterimol/B4: 5.89586	Sterimol/L: 14.3559

Surface and Volume Properties
Accessible surface: 504.219	Positive charged surface: 223.176	Negative charged surface: 281.043	Volume: 255.875
Hydrophobic surface: 235.582	Hydrophilic surface: 268.637

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00412293
ASINEX-ZINC04953530