MMsINC Database Search


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MMsINC code: MMs00850837

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(CC)c1cc2c(NC(=O)N(CCCC(O)=O)C2=O)cc1OCC

InChI:

InChI=1/C16H20N2O6/c1-3-23-12-8-10-11(9-13(12)24-4-2)17-16(22)18(15(10)21)7-5-6-14(19)20/h8-9H,3-7H2,1-2H3,(H,17,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0978 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -2.66662	SlogP: 2.3365	Reactive groups: 0

Topological Properties
Globularity: 0.0447994	Sterimol/B1: 2.51736	Sterimol/B2: 3.32946	Sterimol/B3: 3.87804
Sterimol/B4: 9.05395	Sterimol/L: 17.5484

Surface and Volume Properties
Accessible surface: 598.966	Positive charged surface: 413.781	Negative charged surface: 185.186	Volume: 302.125
Hydrophobic surface: 351	Hydrophilic surface: 247.966

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00850838
CHEMDIV-ZINC00424193