MMsINC Database Search


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MMsINC code: MMs01975994

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

Fc1ccc(NC(=O)COC(=O)COc2ccc(cc2)C)cc1

InChI:

InChI=1/C17H16FNO4/c1-12-2-8-15(9-3-12)22-11-17(21)23-10-16(20)19-14-6-4-13(18)5-7-14/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)=85.1075 kcal/mol

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

Topological Properties
Globularity: 0.00931603	Sterimol/B1: 2.58015	Sterimol/B2: 2.86912	Sterimol/B3: 3.19765
Sterimol/B4: 5.21504	Sterimol/L: 20.5215

Surface and Volume Properties
Accessible surface: 594.482	Positive charged surface: 339.102	Negative charged surface: 255.38	Volume: 291.625
Hydrophobic surface: 493.374	Hydrophilic surface: 101.108

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.