MMsINC Database Search


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MMsINC code: MMs00016420

Type: Neutral
Formula: C₁₂H₂₀O₆

SMILES:

O1C2OC3(OC2C(O)C1C(O)CO)CCCCC3

InChI:

InChI=1/C12H20O6/c13-6-7(14)9-8(15)10-11(16-9)18-12(17-10)4-2-1-3-5-12/h7-11,13-15H,1-6H2/t7-,8+,9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3492 kcal/mol

Physical Properties
Molecular Weight: 260.286 g/mol	logS: -1.11635	SlogP: -0.4988	Reactive groups: 0

Topological Properties
Globularity: 0.134534	Sterimol/B1: 2.86502	Sterimol/B2: 2.98148	Sterimol/B3: 4.16576
Sterimol/B4: 5.54522	Sterimol/L: 13.2981

Surface and Volume Properties
Accessible surface: 451.805	Positive charged surface: 350.381	Negative charged surface: 101.424	Volume: 234.25
Hydrophobic surface: 298.849	Hydrophilic surface: 152.956

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.