MMsINC Database Search


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MMsINC code: MMs03177142

Type: Neutral
Formula: C₁₀H₁₈O₆

SMILES:

O1C(C2OC(OCC2OC1C)C)C(O)CO

InChI:

InChI=1/C10H18O6/c1-5-13-4-8-10(15-5)9(7(12)3-11)16-6(2)14-8/h5-12H,3-4H2,1-2H3/t5-,6-,7-,8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1069 kcal/mol

Physical Properties
Molecular Weight: 234.248 g/mol	logS: -0.46958	SlogP: -0.769	Reactive groups: 0

Topological Properties
Globularity: 0.116792	Sterimol/B1: 2.67737	Sterimol/B2: 3.68059	Sterimol/B3: 3.85864
Sterimol/B4: 6.74919	Sterimol/L: 11.5144

Surface and Volume Properties
Accessible surface: 447.819	Positive charged surface: 348.598	Negative charged surface: 99.2213	Volume: 213.5
Hydrophobic surface: 289.288	Hydrophilic surface: 158.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.