MMsINC Database Search


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MMsINC code: MMs03076259

Type: Neutral
Formula: C₁₃H₂₂O₇

SMILES:

O1C2OC(OC2C(OC(=O)CCC)C1C(O)CO)(C)C

InChI:

InChI=1/C13H22O7/c1-4-5-8(16)17-10-9(7(15)6-14)18-12-11(10)19-13(2,3)20-12/h7,9-12,14-15H,4-6H2,1-3H3/t7-,9-,10+,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1339 kcal/mol

Physical Properties
Molecular Weight: 290.312 g/mol	logS: -1.63469	SlogP: -0.0721	Reactive groups: 1

Topological Properties
Globularity: 0.102793	Sterimol/B1: 2.4441	Sterimol/B2: 3.57935	Sterimol/B3: 3.9078
Sterimol/B4: 7.98517	Sterimol/L: 15.0404

Surface and Volume Properties
Accessible surface: 520.909	Positive charged surface: 383.053	Negative charged surface: 137.856	Volume: 267.125
Hydrophobic surface: 319.492	Hydrophilic surface: 201.417

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.