MMsINC Database Search


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MMsINC code: MMs01463860

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

Fc1cc(NC(=O)COC(=O)COc2cc(ccc2)C)ccc1

InChI:

InChI=1/C17H16FNO4/c1-12-4-2-7-15(8-12)22-11-17(21)23-10-16(20)19-14-6-3-5-13(18)9-14/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3791 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -4.60876	SlogP: 2.69482	Reactive groups: 1

Topological Properties
Globularity: 0.00938845	Sterimol/B1: 2.67748	Sterimol/B2: 2.75946	Sterimol/B3: 2.86141
Sterimol/B4: 5.40971	Sterimol/L: 20.3865

Surface and Volume Properties
Accessible surface: 593.794	Positive charged surface: 340.569	Negative charged surface: 253.225	Volume: 291
Hydrophobic surface: 494.808	Hydrophilic surface: 98.986

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.