MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00104763

Type: Ionized
Formula: C₁₆H₁₆NO₄-

SMILES:

O=C(\C=C\c1ccc(NC(=O)CCC(=O)[O-])cc1)C1CC1

InChI:

InChI=1/C16H17NO4/c18-14(12-4-5-12)8-3-11-1-6-13(7-2-11)17-15(19)9-10-16(20)21/h1-3,6-8,12H,4-5,9-10H2,(H,17,19)(H,20,21)/p-1/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9795 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -2.72669	SlogP: 1.1475	Reactive groups: 1

Topological Properties
Globularity: 0.0253919	Sterimol/B1: 2.49533	Sterimol/B2: 2.78216	Sterimol/B3: 3.72143
Sterimol/B4: 5.04641	Sterimol/L: 20.3472

Surface and Volume Properties
Accessible surface: 557.875	Positive charged surface: 313.205	Negative charged surface: 244.67	Volume: 276.75
Hydrophobic surface: 345.269	Hydrophilic surface: 212.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00104762
ASINEX-ZINC00271854