MMsINC Database Search


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MMsINC code: MMs02447819

Type: Neutral
Formula: C₈H₁₄O₆

SMILES:

O1C2C(OCOC2)C(O)C(O)C1OC

InChI:

InChI=1/C8H14O6/c1-11-8-6(10)5(9)7-4(14-8)2-12-3-13-7/h4-10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8416 kcal/mol

Physical Properties
Molecular Weight: 206.194 g/mol	logS: 0.36007	SlogP: -1.5476	Reactive groups: 0

Topological Properties
Globularity: 0.131902	Sterimol/B1: 2.98886	Sterimol/B2: 3.15461	Sterimol/B3: 3.35603
Sterimol/B4: 6.21698	Sterimol/L: 11.8847

Surface and Volume Properties
Accessible surface: 384.025	Positive charged surface: 322.121	Negative charged surface: 61.9038	Volume: 175.75
Hydrophobic surface: 241.565	Hydrophilic surface: 142.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.