MMsINC Database Search


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MMsINC code: MMs00550018

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)=74.8274 kcal/mol

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

Topological Properties
Globularity: 0.124455	Sterimol/B1: 3.61818	Sterimol/B2: 4.10631	Sterimol/B3: 5.05111
Sterimol/B4: 5.85192	Sterimol/L: 14.108

Surface and Volume Properties
Accessible surface: 504.414	Positive charged surface: 428.318	Negative charged surface: 76.0967	Volume: 248.125
Hydrophobic surface: 415.588	Hydrophilic surface: 88.826

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.