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MMsINC code: MMs01959041

Type: Neutral
Formula: C₁₅H₁₄N₂O₆

SMILES:

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

InChI:

InChI=1/C15H14N2O6/c1-2-17-6-9(15(21)16-5-13(18)19)14(20)8-3-11-12(4-10(8)17)23-7-22-11/h3-4,6H,2,5,7H2,1H3,(H,16,21)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5923 kcal/mol

Physical Properties
Molecular Weight: 318.285 g/mol	logS: -2.49892	SlogP: 0.5226	Reactive groups: 1

Topological Properties
Globularity: 0.024847	Sterimol/B1: 2.04131	Sterimol/B2: 2.35479	Sterimol/B3: 3.40714
Sterimol/B4: 8.37569	Sterimol/L: 15.9286

Surface and Volume Properties
Accessible surface: 521.679	Positive charged surface: 340.216	Negative charged surface: 181.463	Volume: 269.5
Hydrophobic surface: 259.625	Hydrophilic surface: 262.054

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

MMs01959042
IBS-ZINC06645556