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MMsINC code: MMs00870036

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

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

InChI:

InChI=1/C14H16N2O4/c1-2-20-14(19)16-12(13(17)18)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,2,7H2,1H3,(H,16,19)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7859 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.5427	SlogP: 0.57497	Reactive groups: 0

Topological Properties
Globularity: 0.114211	Sterimol/B1: 3.01025	Sterimol/B2: 3.37247	Sterimol/B3: 4.2084
Sterimol/B4: 7.30424	Sterimol/L: 14.0661

Surface and Volume Properties
Accessible surface: 506.712	Positive charged surface: 306.015	Negative charged surface: 198.323	Volume: 257.875
Hydrophobic surface: 320.852	Hydrophilic surface: 185.86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00870035
CHEMDIV-ZINC02036656