MMsINC Database Search


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

MMsINC code: MMs00014361

Type: Neutral
Formula: C₈H₁₅NO₆

SMILES:

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

InChI:

InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5131 kcal/mol

Physical Properties
Molecular Weight: 221.209 g/mol	logS: 0.86748	SlogP: -3.0776	Reactive groups: 0

Topological Properties
Globularity: 0.107393	Sterimol/B1: 3.23987	Sterimol/B2: 3.35691	Sterimol/B3: 3.4929
Sterimol/B4: 4.78931	Sterimol/L: 12.9389

Surface and Volume Properties
Accessible surface: 409.267	Positive charged surface: 293.205	Negative charged surface: 116.062	Volume: 189.125
Hydrophobic surface: 183.046	Hydrophilic surface: 226.221

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.