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MMsINC code: MMs01959043

Type: Neutral
Formula: C₁₆H₁₆N₂O₆

SMILES:

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

InChI:

InChI=1/C16H16N2O6/c1-3-18-6-10(15(20)17-8(2)16(21)22)14(19)9-4-12-13(5-11(9)18)24-7-23-12/h4-6,8H,3,7H2,1-2H3,(H,17,20)(H,21,22)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1879 kcal/mol

Physical Properties
Molecular Weight: 332.312 g/mol	logS: -2.82613	SlogP: 0.9111	Reactive groups: 1

Topological Properties
Globularity: 0.0446766	Sterimol/B1: 2.06976	Sterimol/B2: 2.37434	Sterimol/B3: 4.27821
Sterimol/B4: 8.30258	Sterimol/L: 15.9331

Surface and Volume Properties
Accessible surface: 544.478	Positive charged surface: 352.213	Negative charged surface: 192.265	Volume: 289.5
Hydrophobic surface: 286.346	Hydrophilic surface: 258.132

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01959044
IBS-ZINC06645557