MMsINC Database Search


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MMsINC code: MMs02393612

Type: Neutral
Formula: C₆H₁₀O₅

SMILES:

O1C(=O)C(O)CC1C(O)CO

InChI:

InChI=1/C6H10O5/c7-2-4(9)5-1-3(8)6(10)11-5/h3-5,7-9H,1-2H2/t3-,4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2075 kcal/mol

Physical Properties
Molecular Weight: 162.141 g/mol	logS: 0.2583	SlogP: -1.984	Reactive groups: 0

Topological Properties
Globularity: 0.148294	Sterimol/B1: 2.26136	Sterimol/B2: 2.9529	Sterimol/B3: 3.50706
Sterimol/B4: 5.161	Sterimol/L: 10.9305

Surface and Volume Properties
Accessible surface: 331.895	Positive charged surface: 227.19	Negative charged surface: 104.705	Volume: 139.25
Hydrophobic surface: 131.679	Hydrophilic surface: 200.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.