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MMsINC code: MMs01959055

Type: Neutral
Formula: C₁₆H₁₆N₂O₆

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCCC(O)=O)C(=O)c1c2)CC

InChI:

InChI=1/C16H16N2O6/c1-2-18-7-10(16(22)17-4-3-14(19)20)15(21)9-5-12-13(6-11(9)18)24-8-23-12/h5-7H,2-4,8H2,1H3,(H,17,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3214 kcal/mol

Physical Properties
Molecular Weight: 332.312 g/mol	logS: -2.38084	SlogP: 0.9127	Reactive groups: 1

Topological Properties
Globularity: 0.0208095	Sterimol/B1: 2.04262	Sterimol/B2: 2.32597	Sterimol/B3: 3.40785
Sterimol/B4: 8.42483	Sterimol/L: 17.3257

Surface and Volume Properties
Accessible surface: 557.102	Positive charged surface: 367.454	Negative charged surface: 189.648	Volume: 290
Hydrophobic surface: 299.843	Hydrophilic surface: 257.259

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

MMs01959056
IBS-ZINC06645563