MMsINC Database Search


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MMsINC code: MMs02438261

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

OC1C(O)C(O)CCC1O

InChI:

InChI=1/C6H12O4/c7-3-1-2-4(8)6(10)5(3)9/h3-10H,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)=39.2697 kcal/mol

Physical Properties
Molecular Weight: 148.158 g/mol	logS: 0.66724	SlogP: -1.7762	Reactive groups: 0

Topological Properties
Globularity: 0.331221	Sterimol/B1: 2.3748	Sterimol/B2: 3.18432	Sterimol/B3: 3.42565
Sterimol/B4: 4.87415	Sterimol/L: 9.12591

Surface and Volume Properties
Accessible surface: 307.454	Positive charged surface: 237.537	Negative charged surface: 69.9167	Volume: 133.875
Hydrophobic surface: 138.886	Hydrophilic surface: 168.568

Pharmacophoric Properties
Hydrogen bond donors: 4	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.