MMsINC Database Search


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MMsINC code: MMs03506967

Type: Neutral
Formula: C₆H₁₄O₄

SMILES:

OC(C(O)CCO)C(O)C

InChI:

InChI=1/C6H14O4/c1-4(8)6(10)5(9)2-3-7/h4-10H,2-3H2,1H3/t4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9459 kcal/mol

Physical Properties
Molecular Weight: 150.174 g/mol	logS: 0.69064	SlogP: -1.5286	Reactive groups: 0

Topological Properties
Globularity: 0.116141	Sterimol/B1: 2.75224	Sterimol/B2: 3.23674	Sterimol/B3: 3.62203
Sterimol/B4: 3.64076	Sterimol/L: 11.903

Surface and Volume Properties
Accessible surface: 342.099	Positive charged surface: 251.105	Negative charged surface: 90.9946	Volume: 146.875
Hydrophobic surface: 163.475	Hydrophilic surface: 178.624

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.