MMsINC Database Search


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MMsINC code: MMs00527364

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C(=O)c1c(-c2cc(NC(=O)CC)ccc2)c(C(OC)=O)c(nc1C)C)C

InChI:

InChI=1/C20H22N2O5/c1-6-15(23)22-14-9-7-8-13(10-14)18-16(19(24)26-4)11(2)21-12(3)17(18)20(25)27-5/h7-10H,6H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.626 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.35458	SlogP: 3.28714	Reactive groups: 0

Topological Properties
Globularity: 0.0819635	Sterimol/B1: 3.40112	Sterimol/B2: 4.22795	Sterimol/B3: 5.73163
Sterimol/B4: 6.48052	Sterimol/L: 16.6863

Surface and Volume Properties
Accessible surface: 634.889	Positive charged surface: 447.414	Negative charged surface: 185.88	Volume: 351.625
Hydrophobic surface: 512.211	Hydrophilic surface: 122.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.