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MMsINC code: MMs00092355

Type: Ionized
Formula: C₁₂H₁₃N₂O₃-

SMILES:

OC(CCc1[nH]c2c(n1)cc(cc2)C(=O)[O-])C

InChI:

InChI=1/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0441 kcal/mol

Physical Properties
Molecular Weight: 233.247 g/mol	logS: -2.22772	SlogP: 0.23977	Reactive groups: 0

Topological Properties
Globularity: 0.0441966	Sterimol/B1: 2.46531	Sterimol/B2: 3.41326	Sterimol/B3: 4.27218
Sterimol/B4: 5.07739	Sterimol/L: 15.701

Surface and Volume Properties
Accessible surface: 455.329	Positive charged surface: 268.118	Negative charged surface: 187.211	Volume: 218
Hydrophobic surface: 261.232	Hydrophilic surface: 194.097

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

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Parent related molecule:

MMs00092354
ASINEX-ZINC00207127