MMsINC Database Search


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MMsINC code: MMs03759680

Type: Neutral
Formula: C₆H₁₂O₅

SMILES:

O1CC(O)C(O)C(OC)C1O

InChI:

InChI=1/C6H12O5/c1-10-5-4(8)3(7)2-11-6(5)9/h3-9H,2H2,1H3/t3-,4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7565 kcal/mol

Physical Properties
Molecular Weight: 164.157 g/mol	logS: 0.70223	SlogP: -1.9282	Reactive groups: 0

Topological Properties
Globularity: 0.250715	Sterimol/B1: 2.4764	Sterimol/B2: 2.58863	Sterimol/B3: 4.15718
Sterimol/B4: 4.95658	Sterimol/L: 9.49937

Surface and Volume Properties
Accessible surface: 332.296	Positive charged surface: 279.052	Negative charged surface: 53.2442	Volume: 143.25
Hydrophobic surface: 185.978	Hydrophilic surface: 146.318

Pharmacophoric Properties
Hydrogen bond donors: 3	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.