MMsINC Database Search


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MMsINC code: MMs01265398

Type: Neutral
Formula: C₁₉H₁₂F₃NO₄

SMILES:

Fc1c(F)c(F)ccc1NC(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C19H12F3NO4/c20-13-5-6-14(18(22)17(13)21)23-16(25)9-27-19(26)12-7-10-3-1-2-4-11(10)8-15(12)24/h1-8,24H,9H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.167 kcal/mol

Physical Properties
Molecular Weight: 375.302 g/mol	logS: -6.16391	SlogP: 3.7582	Reactive groups: 0

Topological Properties
Globularity: 0.0104804	Sterimol/B1: 2.54794	Sterimol/B2: 2.5567	Sterimol/B3: 2.94257
Sterimol/B4: 7.85202	Sterimol/L: 18.3605

Surface and Volume Properties
Accessible surface: 600.841	Positive charged surface: 298.773	Negative charged surface: 290.996	Volume: 311
Hydrophobic surface: 484.737	Hydrophilic surface: 116.104

Pharmacophoric Properties
Hydrogen bond donors: 2	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.