MMsINC Database Search


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MMsINC code: MMs03840673

Type: Neutral
Formula: C₁₁H₂₁NO₇

SMILES:

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

InChI:

InChI=1/C11H21NO7/c1-11(2,3)19-10(17)12-6-8(15)7(14)5(4-13)18-9(6)16/h5-9,13-16H,4H2,1-3H3,(H,12,17)/t5-,6-,7+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6956 kcal/mol

Physical Properties
Molecular Weight: 279.289 g/mol	logS: -0.18361	SlogP: -1.689	Reactive groups: 0

Topological Properties
Globularity: 0.0734048	Sterimol/B1: 2.65197	Sterimol/B2: 3.3087	Sterimol/B3: 3.41691
Sterimol/B4: 6.30907	Sterimol/L: 15.1322

Surface and Volume Properties
Accessible surface: 502.429	Positive charged surface: 371.525	Negative charged surface: 130.904	Volume: 250.25
Hydrophobic surface: 233.793	Hydrophilic surface: 268.636

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

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Ions/Tautomers related molecules: no related molecules available.