MMsINC Database Search


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MMsINC code: MMs02438258

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3156 kcal/mol

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

Topological Properties
Globularity: 0.365081	Sterimol/B1: 2.47828	Sterimol/B2: 2.69443	Sterimol/B3: 3.6416
Sterimol/B4: 5.32884	Sterimol/L: 8.98518

Surface and Volume Properties
Accessible surface: 306.452	Positive charged surface: 239.007	Negative charged surface: 67.445	Volume: 133.625
Hydrophobic surface: 139.808	Hydrophilic surface: 166.644

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.