MMsINC Database Search


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MMsINC code: MMs01566149

Type: Neutral
Formula: C₁₈H₁₄F₃NO₄

SMILES:

FC(F)(F)Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(OC)=O

InChI:

InChI=1/C18H14F3NO4/c1-25-17(24)15(22-16(23)13-5-3-2-4-6-13)11-12-7-9-14(10-8-12)26-18(19,20)21/h2-11H,1H3,(H,22,23)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.359 kcal/mol

Physical Properties
Molecular Weight: 365.307 g/mol	logS: -5.46778	SlogP: 3.949	Reactive groups: 0

Topological Properties
Globularity: 0.0347118	Sterimol/B1: 2.14604	Sterimol/B2: 2.49846	Sterimol/B3: 4.70964
Sterimol/B4: 7.17567	Sterimol/L: 18.7376

Surface and Volume Properties
Accessible surface: 582.164	Positive charged surface: 288.633	Negative charged surface: 293.531	Volume: 308.625
Hydrophobic surface: 411.815	Hydrophilic surface: 170.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.