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MMsINC code: MMs00739236

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

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

InChI:

InChI=1/C15H18N2O4/c1-10(2)13(15(21)16-9-8-12(18)19)17-14(20)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,21)(H,17,20)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1992 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -2.43747	SlogP: -0.0335	Reactive groups: 0

Topological Properties
Globularity: 0.0881012	Sterimol/B1: 2.32412	Sterimol/B2: 3.45588	Sterimol/B3: 3.60768
Sterimol/B4: 10.4779	Sterimol/L: 14.6106

Surface and Volume Properties
Accessible surface: 542.511	Positive charged surface: 305.995	Negative charged surface: 236.516	Volume: 276.625
Hydrophobic surface: 383.816	Hydrophilic surface: 158.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00739235
CHEMBRIDGE-ZINC02901736