MMsINC Database Search


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MMsINC code: MMs00550017

Type: Neutral
Formula: C₁₁H₂₁NO₆

SMILES:

O1C(COC)C(O)C(OC)C(NC(=O)C)C1OC

InChI:

InChI=1/C11H21NO6/c1-6(13)12-8-10(16-3)9(14)7(5-15-2)18-11(8)17-4/h7-11,14H,5H2,1-4H3,(H,12,13)/t7-,8+,9+,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1409 kcal/mol

Physical Properties
Molecular Weight: 263.29 g/mol	logS: -0.16806	SlogP: -1.1153	Reactive groups: 0

Topological Properties
Globularity: 0.41704	Sterimol/B1: 2.35344	Sterimol/B2: 3.81105	Sterimol/B3: 6.96821
Sterimol/B4: 7.02892	Sterimol/L: 13.1726

Surface and Volume Properties
Accessible surface: 505.407	Positive charged surface: 431.817	Negative charged surface: 73.5904	Volume: 247.75
Hydrophobic surface: 418.27	Hydrophilic surface: 87.137

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.