MMsINC Database Search


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MMsINC code: MMs03409583

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5604 kcal/mol

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

Topological Properties
Globularity: 0.140103	Sterimol/B1: 2.22822	Sterimol/B2: 3.0932	Sterimol/B3: 3.32587
Sterimol/B4: 5.21503	Sterimol/L: 11.1871

Surface and Volume Properties
Accessible surface: 330.074	Positive charged surface: 234.193	Negative charged surface: 95.881	Volume: 138.5
Hydrophobic surface: 142.641	Hydrophilic surface: 187.433

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.