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MMsINC code: MMs03329603

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C15H16N2O4/c1-9(18)6-14(19)17-13(15(20)21)7-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,13,16H,6-7H2,1H3,(H,17,19)(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4524 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.3593	SlogP: -0.07583	Reactive groups: 1

Topological Properties
Globularity: 0.304808	Sterimol/B1: 3.09965	Sterimol/B2: 3.91033	Sterimol/B3: 5.1773
Sterimol/B4: 6.4809	Sterimol/L: 12.5765

Surface and Volume Properties
Accessible surface: 474.962	Positive charged surface: 264.269	Negative charged surface: 207.823	Volume: 268.125
Hydrophobic surface: 273.709	Hydrophilic surface: 201.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03329595
PUBCHEM-ZINC05631681