MMsINC Database Search


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MMsINC code: MMs02383617

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1COC(CO)C(O)C1CO

InChI:

InChI=1/C6H12O5/c7-1-4-6(9)5(2-8)11-3-10-4/h4-9H,1-3H2/t4-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6812 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 0.87746	SlogP: -1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.265413	Sterimol/B1: 2.16317	Sterimol/B2: 2.33659	Sterimol/B3: 4.30903
Sterimol/B4: 5.30875	Sterimol/L: 10.5158

Surface and Volume Properties
Accessible surface: 333.278	Positive charged surface: 262.925	Negative charged surface: 70.3534	Volume: 143.25
Hydrophobic surface: 144.285	Hydrophilic surface: 188.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.