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MMsINC code: MMs01301546

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

SMILES:

O=C1Nc2c(cccc2)C1C(=O)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C13H12N2O5/c1-6(13(19)20)14-12(18)10(16)9-7-4-2-3-5-8(7)15-11(9)17/h2-6,9H,1H3,(H,14,18)(H,15,17)(H,19,20)/p-1/t6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2797 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.73282	SlogP: -1.454	Reactive groups: 0

Topological Properties
Globularity: 0.0468938	Sterimol/B1: 3.30708	Sterimol/B2: 3.55049	Sterimol/B3: 3.64942
Sterimol/B4: 5.22591	Sterimol/L: 15.288

Surface and Volume Properties
Accessible surface: 480.946	Positive charged surface: 246.626	Negative charged surface: 234.32	Volume: 239.875
Hydrophobic surface: 242.009	Hydrophilic surface: 238.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01301542
ENAMINE-ZINC03191982