MMsINC Database Search


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MMsINC code: MMs00024847

Type: Neutral
Formula: C₆H₁₀O₄

SMILES:

O1C2C(OCC2O)C(O)C1

InChI:

InChI=1/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9523 kcal/mol

Physical Properties
Molecular Weight: 146.142 g/mol	logS: 0.23158	SlogP: -1.4942	Reactive groups: 0

Topological Properties
Globularity: 0.190073	Sterimol/B1: 2.4117	Sterimol/B2: 2.86804	Sterimol/B3: 3.18385
Sterimol/B4: 4.37002	Sterimol/L: 8.91082

Surface and Volume Properties
Accessible surface: 307.429	Positive charged surface: 244.721	Negative charged surface: 62.7082	Volume: 128.25
Hydrophobic surface: 170.946	Hydrophilic surface: 136.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.