MMsINC Database Search


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MMsINC code: MMs01482803

Type: Neutral
Formula: C₁₈H₁₆FNO₅

SMILES:

Fc1ccc(cc1)C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C18H16FNO5/c1-2-24-18(23)14-5-3-4-6-15(14)20-16(21)11-25-17(22)12-7-9-13(19)10-8-12/h3-10H,2,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9753 kcal/mol

Physical Properties
Molecular Weight: 345.326 g/mol	logS: -4.76696	SlogP: 2.7979	Reactive groups: 0

Topological Properties
Globularity: 0.0267303	Sterimol/B1: 2.48905	Sterimol/B2: 2.54537	Sterimol/B3: 4.17945
Sterimol/B4: 8.5141	Sterimol/L: 19.1226

Surface and Volume Properties
Accessible surface: 614.613	Positive charged surface: 359.605	Negative charged surface: 255.008	Volume: 310.5
Hydrophobic surface: 488.014	Hydrophilic surface: 126.599

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.