MMsINC Database Search


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MMsINC code: MMs03468557

Type: Neutral
Formula: C₁₂H₂₄O₅

SMILES:

O1C(CO)C(O)CC(O)C1OCCCCCC

InChI:

InChI=1/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5048 kcal/mol

Physical Properties
Molecular Weight: 248.319 g/mol	logS: -1.57418	SlogP: 0.4124	Reactive groups: 0

Topological Properties
Globularity: 0.0429138	Sterimol/B1: 3.02007	Sterimol/B2: 3.27522	Sterimol/B3: 5.0663
Sterimol/B4: 5.31892	Sterimol/L: 16.0621

Surface and Volume Properties
Accessible surface: 521.455	Positive charged surface: 422.72	Negative charged surface: 98.7351	Volume: 249.5
Hydrophobic surface: 357.2	Hydrophilic surface: 164.255

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.