MMsINC Database Search


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MMsINC code: MMs03768064

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1CC(O)C(O)(O)C(O)C1C

InChI:

InChI=1/C6H12O5/c1-3-5(8)6(9,10)4(7)2-11-3/h3-5,7-10H,2H2,1H3/t3-,4+,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6386 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 0.54497	SlogP: -2.1922	Reactive groups: 0

Topological Properties
Globularity: 0.232594	Sterimol/B1: 3.28167	Sterimol/B2: 3.30885	Sterimol/B3: 3.61988
Sterimol/B4: 4.16804	Sterimol/L: 9.36987

Surface and Volume Properties
Accessible surface: 324.132	Positive charged surface: 236.47	Negative charged surface: 87.6612	Volume: 141.75
Hydrophobic surface: 138.126	Hydrophilic surface: 186.006

Pharmacophoric Properties
Hydrogen bond donors: 4	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.