MMsINC Database Search


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MMsINC code: MMs03497800

Type: Neutral
Formula: C₁₁H₁₉NO₆

SMILES:

O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1O

InChI:

InChI=1/C11H19NO6/c1-5(13)12-7-8(14)9-6(17-10(7)15)4-16-11(2,3)18-9/h6-10,14-15H,4H2,1-3H3,(H,12,13)/t6-,7-,8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2534 kcal/mol

Physical Properties
Molecular Weight: 261.274 g/mol	logS: -0.6821	SlogP: -1.2793	Reactive groups: 0

Topological Properties
Globularity: 0.14303	Sterimol/B1: 3.34906	Sterimol/B2: 3.40843	Sterimol/B3: 3.90174
Sterimol/B4: 5.42686	Sterimol/L: 13.3375

Surface and Volume Properties
Accessible surface: 460.232	Positive charged surface: 330.501	Negative charged surface: 129.73	Volume: 233.5
Hydrophobic surface: 279.658	Hydrophilic surface: 180.574

Pharmacophoric Properties
Hydrogen bond donors: 3	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.