MMsINC Database Search


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MMsINC code: MMs00457269

Type: Neutral
Formula: C₈H₁₄O₆

SMILES:

O1COCC(O)C1C1OCOCC1O

InChI:

InChI=1/C8H14O6/c9-5-1-11-3-13-7(5)8-6(10)2-12-4-14-8/h5-10H,1-4H2/t5-,6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2011 kcal/mol

Physical Properties
Molecular Weight: 206.194 g/mol	logS: 0.5353	SlogP: -1.546	Reactive groups: 0

Topological Properties
Globularity: 0.172562	Sterimol/B1: 3.11561	Sterimol/B2: 3.36927	Sterimol/B3: 3.43627
Sterimol/B4: 4.22742	Sterimol/L: 10.557

Surface and Volume Properties
Accessible surface: 379.978	Positive charged surface: 317.179	Negative charged surface: 62.7996	Volume: 175.875
Hydrophobic surface: 215.441	Hydrophilic surface: 164.537

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.