MMsINC Database Search


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MMsINC code: MMs03213710

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

OC1C(O)C(O)CC(O)C1O

InChI:

InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3+,4+,5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8749 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 1.07155	SlogP: -2.8054	Reactive groups: 0

Topological Properties
Globularity: 0.226497	Sterimol/B1: 2.4479	Sterimol/B2: 2.90051	Sterimol/B3: 3.28736
Sterimol/B4: 5.36649	Sterimol/L: 9.08582

Surface and Volume Properties
Accessible surface: 321.442	Positive charged surface: 240.87	Negative charged surface: 80.572	Volume: 139.5
Hydrophobic surface: 106.623	Hydrophilic surface: 214.819

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.