MMsINC Database Search


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MMsINC code: MMs00387617

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)C)CCOC

InChI:

InChI=1/C16H18N2O5/c1-10(19)18(3-4-21-2)8-12-5-11-6-14-15(23-9-22-14)7-13(11)17-16(12)20/h5-7H,3-4,8-9H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2049 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -2.39646	SlogP: 1.2457	Reactive groups: 0

Topological Properties
Globularity: 0.0590497	Sterimol/B1: 2.27508	Sterimol/B2: 2.60598	Sterimol/B3: 4.30311
Sterimol/B4: 8.05048	Sterimol/L: 15.6029

Surface and Volume Properties
Accessible surface: 543.756	Positive charged surface: 399.194	Negative charged surface: 144.562	Volume: 289.875
Hydrophobic surface: 399.039	Hydrophilic surface: 144.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.