MMsINC Database Search


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

MMsINC code: MMs03235252

Type: Neutral
Formula: C₁₀H₁₉NO₆

SMILES:

O1CC(O)C(O)C(O)C1NC(OCCCC)=O

InChI:

InChI=1/C10H19NO6/c1-2-3-4-16-10(15)11-9-8(14)7(13)6(12)5-17-9/h6-9,12-14H,2-5H2,1H3,(H,11,15)/t6-,7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2509 kcal/mol

Physical Properties
Molecular Weight: 249.263 g/mol	logS: -0.44872	SlogP: -1.0483	Reactive groups: 0

Topological Properties
Globularity: 0.041267	Sterimol/B1: 2.80931	Sterimol/B2: 3.65068	Sterimol/B3: 3.9299
Sterimol/B4: 4.13367	Sterimol/L: 16.7896

Surface and Volume Properties
Accessible surface: 486.798	Positive charged surface: 367.459	Negative charged surface: 119.34	Volume: 229
Hydrophobic surface: 270.125	Hydrophilic surface: 216.673

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.