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MMsINC code: MMs00437476

Type: Neutral
Formula: C₁₅H₁₆N₂O₆

SMILES:

O(C)c1c(C)c(OC)ccc1\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C15H16N2O6/c1-8-11(22-2)5-4-9(13(8)23-3)6-10-14(20)17(7-12(18)19)15(21)16-10/h4-6H,7H2,1-3H3,(H,16,21)(H,18,19)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1838 kcal/mol

Physical Properties
Molecular Weight: 320.301 g/mol	logS: -2.63083	SlogP: 0.98952	Reactive groups: 0

Topological Properties
Globularity: 0.074135	Sterimol/B1: 3.10733	Sterimol/B2: 3.56941	Sterimol/B3: 4.9043
Sterimol/B4: 6.21117	Sterimol/L: 13.9713

Surface and Volume Properties
Accessible surface: 538.44	Positive charged surface: 383.021	Negative charged surface: 155.419	Volume: 283.75
Hydrophobic surface: 335.348	Hydrophilic surface: 203.092

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

MMs00437477
ASINEX-ZINC05018850