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MMsINC code: MMs02344149

Type: Neutral
Formula: C₁₃H₁₂N₂O₆

SMILES:

Oc1cc2c(cc1)C(=O)N(C(CCC(=O)N)C(O)=O)C2=O

InChI:

InChI=1/C13H12N2O6/c14-10(17)4-3-9(13(20)21)15-11(18)7-2-1-6(16)5-8(7)12(15)19/h1-2,5,9,16H,3-4H2,(H2,14,17)(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7719 kcal/mol

Physical Properties
Molecular Weight: 292.247 g/mol	logS: -1.93087	SlogP: -0.2931	Reactive groups: 0

Topological Properties
Globularity: 0.149355	Sterimol/B1: 3.01208	Sterimol/B2: 4.68894	Sterimol/B3: 5.35544
Sterimol/B4: 6.02414	Sterimol/L: 13.1616

Surface and Volume Properties
Accessible surface: 488.006	Positive charged surface: 282.313	Negative charged surface: 205.693	Volume: 243.375
Hydrophobic surface: 182.362	Hydrophilic surface: 305.644

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02344150
NCID-ZINC01718905