MMsINC Database Search


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

MMsINC code: MMs02245976

Type: Ionized
Formula: C₁₁H₁₇NO₆-2

SMILES:

O=C([O-])C([NH2+]C(CCC(=O)[O-])C(=O)[O-])CC(C)C

InChI:

InChI=1/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.306 kcal/mol

Physical Properties
Molecular Weight: 259.258 g/mol	logS: -1.74507	SlogP: -4.637	Reactive groups: 0

Topological Properties
Globularity: 0.141119	Sterimol/B1: 2.94769	Sterimol/B2: 3.57416	Sterimol/B3: 4.67113
Sterimol/B4: 5.83714	Sterimol/L: 13.7898

Surface and Volume Properties
Accessible surface: 459.963	Positive charged surface: 234.429	Negative charged surface: 225.534	Volume: 237.875
Hydrophobic surface: 185.876	Hydrophilic surface: 274.087

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 1
Chiral centers: 2

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:

MMs02245975
NCID-ZINC01591242