MMsINC Database Search


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

MMsINC code: MMs00352297

Type: Ionized
Formula: C₁₆H₁₉N₂O₄-

SMILES:

O=C(N1CCCCC1)c1cc(NC(=O)CCC(=O)[O-])ccc1

InChI:

InChI=1/C16H20N2O4/c19-14(7-8-15(20)21)17-13-6-4-5-12(11-13)16(22)18-9-2-1-3-10-18/h4-6,11H,1-3,7-10H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9266 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -2.40139	SlogP: 0.7813	Reactive groups: 0

Topological Properties
Globularity: 0.0696728	Sterimol/B1: 2.52413	Sterimol/B2: 4.05781	Sterimol/B3: 4.31534
Sterimol/B4: 7.95329	Sterimol/L: 16.4403

Surface and Volume Properties
Accessible surface: 563.627	Positive charged surface: 361.198	Negative charged surface: 202.429	Volume: 288.375
Hydrophobic surface: 388.168	Hydrophilic surface: 175.459

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:

MMs00352296
ASINEX-ZINC04559521