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MMsINC code: MMs00258643

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.134 kcal/mol

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

Topological Properties
Globularity: 0.14155	Sterimol/B1: 2.35054	Sterimol/B2: 3.00411	Sterimol/B3: 4.95871
Sterimol/B4: 9.06974	Sterimol/L: 13.4823

Surface and Volume Properties
Accessible surface: 535.523	Positive charged surface: 289.995	Negative charged surface: 245.528	Volume: 278.875
Hydrophobic surface: 382.516	Hydrophilic surface: 153.007

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

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Parent related molecule:

MMs00258642
ASINEX-ZINC01821346