MMsINC Database Search


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MMsINC code: MMs02389847

Type: Neutral
Formula: C₈H₁₄O₅

SMILES:

O1C2OC(OC2C(O)C1CO)(C)C

InChI:

InChI=1/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.451 kcal/mol

Physical Properties
Molecular Weight: 190.195 g/mol	logS: -0.50217	SlogP: -0.784	Reactive groups: 0

Topological Properties
Globularity: 0.140417	Sterimol/B1: 2.20749	Sterimol/B2: 2.89773	Sterimol/B3: 3.70148
Sterimol/B4: 5.93322	Sterimol/L: 10.4991

Surface and Volume Properties
Accessible surface: 372.65	Positive charged surface: 268.108	Negative charged surface: 104.542	Volume: 170.75
Hydrophobic surface: 192.712	Hydrophilic surface: 179.938

Pharmacophoric Properties
Hydrogen bond donors: 2	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.