MMsINC Database Search


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MMsINC code: MMs02518908

Type: Neutral
Formula: C₈H₁₆O₄

SMILES:

O1C(CO)(C)C(O)C(O)(C)C1C

InChI:

InChI=1/C8H16O4/c1-5-8(3,11)6(10)7(2,4-9)12-5/h5-6,9-11H,4H2,1-3H3/t5-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7029 kcal/mol

Physical Properties
Molecular Weight: 176.212 g/mol	logS: -0.25603	SlogP: -0.732	Reactive groups: 0

Topological Properties
Globularity: 0.286478	Sterimol/B1: 2.20868	Sterimol/B2: 3.02853	Sterimol/B3: 4.0142
Sterimol/B4: 6.08294	Sterimol/L: 9.97051

Surface and Volume Properties
Accessible surface: 356.533	Positive charged surface: 258.322	Negative charged surface: 98.2112	Volume: 170.75
Hydrophobic surface: 187.661	Hydrophilic surface: 168.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.