MMsINC Database Search


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

MMsINC code: MMs02460971

Type: Neutral
Formula: C₁₀H₁₇NO₆

SMILES:

O1C(C(OC)=O)C(O)C(NC(=O)C)CC1OC

InChI:

InChI=1/C10H17NO6/c1-5(12)11-6-4-7(15-2)17-9(8(6)13)10(14)16-3/h6-9,13H,4H2,1-3H3,(H,11,12)/t6-,7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2802 kcal/mol

Physical Properties
Molecular Weight: 247.247 g/mol	logS: -0.49272	SlogP: -1.2136	Reactive groups: 0

Topological Properties
Globularity: 0.269044	Sterimol/B1: 2.11986	Sterimol/B2: 2.19861	Sterimol/B3: 5.80931
Sterimol/B4: 6.56691	Sterimol/L: 12.6172

Surface and Volume Properties
Accessible surface: 447.843	Positive charged surface: 338.387	Negative charged surface: 109.456	Volume: 223
Hydrophobic surface: 328.961	Hydrophilic surface: 118.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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.