MMsINC Database Search


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

MMsINC code: MMs00897401

Type: Ionized
Formula: C₁₆H₁₇N₂O₆-

SMILES:

O=C1N(CCCCCC(=O)[O-])C(=O)Nc2c1ccc(c2)C(OC)=O

InChI:

InChI=1/C16H18N2O6/c1-24-15(22)10-6-7-11-12(9-10)17-16(23)18(14(11)21)8-4-2-3-5-13(19)20/h6-7,9H,2-5,8H2,1H3,(H,17,23)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.091 kcal/mol

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -2.95716	SlogP: 0.7712	Reactive groups: 0

Topological Properties
Globularity: 0.040583	Sterimol/B1: 2.70709	Sterimol/B2: 3.47553	Sterimol/B3: 4.25597
Sterimol/B4: 5.662	Sterimol/L: 20.4315

Surface and Volume Properties
Accessible surface: 584.264	Positive charged surface: 373.683	Negative charged surface: 210.581	Volume: 298.125
Hydrophobic surface: 352.213	Hydrophilic surface: 232.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00897400
CHEMDIV-ZINC02952272