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MMsINC code: MMs00437456

Type: Neutral
Formula: C₁₅H₁₆N₂O₆

SMILES:

O(CC)c1cc(ccc1OC)\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C15H16N2O6/c1-3-23-12-7-9(4-5-11(12)22-2)6-10-14(20)17(8-13(18)19)15(21)16-10/h4-7H,3,8H2,1-2H3,(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)=62.4778 kcal/mol

Physical Properties
Molecular Weight: 320.301 g/mol	logS: -2.79757	SlogP: 1.0712	Reactive groups: 0

Topological Properties
Globularity: 0.0510436	Sterimol/B1: 2.73284	Sterimol/B2: 3.04189	Sterimol/B3: 3.83613
Sterimol/B4: 7.59754	Sterimol/L: 15.8926

Surface and Volume Properties
Accessible surface: 559.914	Positive charged surface: 388.031	Negative charged surface: 171.883	Volume: 282.25
Hydrophobic surface: 327.376	Hydrophilic surface: 232.538

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

MMs00437457
ASINEX-ZINC05018801