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MMsINC code: MMs03219703

Type: Ionized
Formula: C₁₃H₁₃N₂O₄-

SMILES:

Oc1cc2c([nH]cc2CC(NC(=O)C)C(=O)[O-])cc1

InChI:

InChI=1/C13H14N2O4/c1-7(16)15-12(13(18)19)4-8-6-14-11-3-2-9(17)5-10(8)11/h2-3,5-6,12,14,17H,4H2,1H3,(H,15,16)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1999 kcal/mol

Physical Properties
Molecular Weight: 261.257 g/mol	logS: -1.78408	SlogP: -0.32943	Reactive groups: 0

Topological Properties
Globularity: 0.264794	Sterimol/B1: 2.08876	Sterimol/B2: 2.5734	Sterimol/B3: 5.04873
Sterimol/B4: 7.46519	Sterimol/L: 12.4123

Surface and Volume Properties
Accessible surface: 452.488	Positive charged surface: 247.383	Negative charged surface: 202.783	Volume: 236.5
Hydrophobic surface: 242.027	Hydrophilic surface: 210.461

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs03219702
PUBCHEM-ZINC05167463