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MMsINC code: MMs03329683

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C(\C=C(/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/h2-6,8,13,16-17,19H,7H2,1H3,(H,20,21)/p-1/b14-6-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3935 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.30761	SlogP: 0.40687	Reactive groups: 1

Topological Properties
Globularity: 0.187356	Sterimol/B1: 3.25827	Sterimol/B2: 3.27383	Sterimol/B3: 5.70585
Sterimol/B4: 6.89644	Sterimol/L: 14.0812

Surface and Volume Properties
Accessible surface: 512.923	Positive charged surface: 277.342	Negative charged surface: 231.429	Volume: 267
Hydrophobic surface: 334.325	Hydrophilic surface: 178.598

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03329677
PUBCHEM-ZINC05631705