MMsINC Database Search


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MMsINC code: MMs01549836

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(OC)=O)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H17NO5/c1-12-18(15-5-3-4-6-16(15)21-12)17(22)11-26-20(24)14-9-7-13(8-10-14)19(23)25-2/h3-10,21H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9796 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -4.85088	SlogP: 3.30262	Reactive groups: 0

Topological Properties
Globularity: 0.0501648	Sterimol/B1: 2.06936	Sterimol/B2: 2.97822	Sterimol/B3: 5.24474
Sterimol/B4: 8.37013	Sterimol/L: 19.7485

Surface and Volume Properties
Accessible surface: 630.371	Positive charged surface: 371.051	Negative charged surface: 254.501	Volume: 328.75
Hydrophobic surface: 494.233	Hydrophilic surface: 136.138

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.