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MMsINC code: MMs02344150

Type: Ionized
Formula: C₁₃H₁₁N₂O₆-

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)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4522 kcal/mol

Physical Properties
Molecular Weight: 291.239 g/mol	logS: -2.19132	SlogP: -1.6278	Reactive groups: 0

Topological Properties
Globularity: 0.142225	Sterimol/B1: 2.94976	Sterimol/B2: 4.31233	Sterimol/B3: 5.16433
Sterimol/B4: 5.75225	Sterimol/L: 13.2624

Surface and Volume Properties
Accessible surface: 481.202	Positive charged surface: 248.41	Negative charged surface: 232.791	Volume: 244.125
Hydrophobic surface: 179.498	Hydrophilic surface: 301.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02344149
NCID-ZINC01718905