MMsINC Database Search


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

MMsINC code: MMs03149871

Type: Neutral
Formula: C₉H₁₇NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1NC(=O)CC

InChI:

InChI=1/C9H17NO6/c1-2-5(12)10-9-8(15)7(14)6(13)4(3-11)16-9/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4-,6+,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5319 kcal/mol

Physical Properties
Molecular Weight: 235.236 g/mol	logS: 0.66571	SlogP: -2.6875	Reactive groups: 0

Topological Properties
Globularity: 0.12878	Sterimol/B1: 2.91954	Sterimol/B2: 3.5295	Sterimol/B3: 5.09525
Sterimol/B4: 5.19953	Sterimol/L: 12.3186

Surface and Volume Properties
Accessible surface: 439.729	Positive charged surface: 325.175	Negative charged surface: 114.554	Volume: 206.875
Hydrophobic surface: 205.847	Hydrophilic surface: 233.882

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.