MMsINC Database Search


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MMsINC code: MMs00695388

Type: Neutral
Formula: C₂₁H₁₃F₃O₃

SMILES:

FC(F)(F)C=1Oc2c(ccc(OC)c2)C(=O)C=1c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H13F3O3/c1-26-13-9-10-16-17(11-13)27-20(21(22,23)24)18(19(16)25)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.654 kcal/mol

Physical Properties
Molecular Weight: 370.326 g/mol	logS: -7.56933	SlogP: 5.817	Reactive groups: 1

Topological Properties
Globularity: 0.111421	Sterimol/B1: 3.68343	Sterimol/B2: 4.32257	Sterimol/B3: 4.56224
Sterimol/B4: 4.78986	Sterimol/L: 16.8025

Surface and Volume Properties
Accessible surface: 565.993	Positive charged surface: 289.439	Negative charged surface: 270.166	Volume: 313.25
Hydrophobic surface: 444.774	Hydrophilic surface: 121.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.