MMsINC Database Search


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

MMsINC code: MMs03916571

Type: Ionized
Formula: C₁₀H₁₉NO₆

SMILES:

O1C(O)(C[NH+]2CCOCC2)C([O-])C(O)C1CO

InChI:

InChI=1/C10H18NO6/c12-5-7-8(13)9(14)10(15,17-7)6-11-1-3-16-4-2-11/h7-9,12-13,15H,1-6H2/q-1/p+1/t7-,8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9186 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: 0.63568	SlogP: -3.8588	Reactive groups: 0

Topological Properties
Globularity: 0.119904	Sterimol/B1: 2.56866	Sterimol/B2: 3.80145	Sterimol/B3: 4.10433
Sterimol/B4: 5.88668	Sterimol/L: 12.4912

Surface and Volume Properties
Accessible surface: 435.838	Positive charged surface: 329.121	Negative charged surface: 106.716	Volume: 222.5
Hydrophobic surface: 256.67	Hydrophilic surface: 179.168

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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:

MMs03916570
SIAL-ZINC04521356