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MMsINC code: MMs00258645

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O=C(NC(=C(C)C)C(=O)NC(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C15H18N2O4/c1-9(2)12(14(19)16-10(3)15(20)21)17-13(18)11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,16,19)(H,17,18)(H,20,21)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1343 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -2.88276	SlogP: -0.0351	Reactive groups: 0

Topological Properties
Globularity: 0.141367	Sterimol/B1: 2.35039	Sterimol/B2: 3.00299	Sterimol/B3: 4.95775
Sterimol/B4: 9.0692	Sterimol/L: 13.4875

Surface and Volume Properties
Accessible surface: 538.246	Positive charged surface: 291.946	Negative charged surface: 246.299	Volume: 279.25
Hydrophobic surface: 384.456	Hydrophilic surface: 153.79

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:

MMs00258644
ASINEX-ZINC01821347