MMsINC Database Search


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MMsINC code: MMs01722141

Type: Neutral
Formula: C₂₀H₁₄F₃NO₄

SMILES:

FC(F)(F)c1ccc(cc1)\C=C\1/c2c(cccc2)C(=O)N(CCC(O)=O)C/1=O

InChI:

InChI=1/C20H14F3NO4/c21-20(22,23)13-7-5-12(6-8-13)11-16-14-3-1-2-4-15(14)18(27)24(19(16)28)10-9-17(25)26/h1-8,11H,9-10H2,(H,25,26)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7946 kcal/mol

Physical Properties
Molecular Weight: 389.329 g/mol	logS: -5.15235	SlogP: 4.0146	Reactive groups: 0

Topological Properties
Globularity: 0.0601883	Sterimol/B1: 2.49932	Sterimol/B2: 2.54499	Sterimol/B3: 3.49326
Sterimol/B4: 10.9958	Sterimol/L: 15.2658

Surface and Volume Properties
Accessible surface: 589.983	Positive charged surface: 276.285	Negative charged surface: 313.698	Volume: 324.625
Hydrophobic surface: 344.281	Hydrophilic surface: 245.702

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

MMs01722142
ENAMINE-ZINC07063161