MMsINC Database Search


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MMsINC code: MMs01821962

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCCOC)=O

InChI:

InChI=1/C16H20N2O6/c1-9-13(15(20)24-7-6-22-2)14(18-16(21)17-9)10-4-5-11(19)12(8-10)23-3/h4-5,8,13-14,19H,1,6-7H2,2-3H3,(H2,17,18,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4966 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -2.07857	SlogP: 1.1697	Reactive groups: 1

Topological Properties
Globularity: 0.123534	Sterimol/B1: 2.39611	Sterimol/B2: 4.62644	Sterimol/B3: 5.13428
Sterimol/B4: 5.89738	Sterimol/L: 16.3274

Surface and Volume Properties
Accessible surface: 594.019	Positive charged surface: 449.691	Negative charged surface: 144.328	Volume: 305.625
Hydrophobic surface: 392.247	Hydrophilic surface: 201.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.