MMsINC Database Search


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

MMsINC code: MMs03129705

Type: Neutral
Formula: C₉H₁₇NO₇

SMILES:

O1C(CO)C(O)C(O)C(NC(OCC)=O)C1O

InChI:

InChI=1/C9H17NO7/c1-2-16-9(15)10-5-7(13)6(12)4(3-11)17-8(5)14/h4-8,11-14H,2-3H2,1H3,(H,10,15)/t4-,5+,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.631 kcal/mol

Physical Properties
Molecular Weight: 251.235 g/mol	logS: 0.47081	SlogP: -2.4676	Reactive groups: 0

Topological Properties
Globularity: 0.173543	Sterimol/B1: 2.48054	Sterimol/B2: 3.53388	Sterimol/B3: 5.05726
Sterimol/B4: 5.14123	Sterimol/L: 13.903

Surface and Volume Properties
Accessible surface: 462.686	Positive charged surface: 357.058	Negative charged surface: 105.628	Volume: 215.75
Hydrophobic surface: 217.992	Hydrophilic surface: 244.694

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.