MMsINC Database Search


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MMsINC code: MMs03409598

Type: Neutral
Formula: C₆H₁₀O₅

SMILES:

O1CC(O)C(=O)C1C(O)CO

InChI:

InChI=1/C6H10O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-4,6-9H,1-2H2/t3-,4-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5204 kcal/mol

Physical Properties
Molecular Weight: 162.141 g/mol	logS: 0.39425	SlogP: -2.3316	Reactive groups: 0

Topological Properties
Globularity: 0.140098	Sterimol/B1: 2.22891	Sterimol/B2: 3.09404	Sterimol/B3: 3.32624
Sterimol/B4: 5.21543	Sterimol/L: 11.1879

Surface and Volume Properties
Accessible surface: 330.73	Positive charged surface: 234.309	Negative charged surface: 96.4214	Volume: 138.625
Hydrophobic surface: 142.845	Hydrophilic surface: 187.885

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

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.