MMsINC Database Search


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MMsINC code: MMs02438260

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)=45.3823 kcal/mol

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

Topological Properties
Globularity: 0.269096	Sterimol/B1: 2.44122	Sterimol/B2: 2.5658	Sterimol/B3: 3.7125
Sterimol/B4: 5.59512	Sterimol/L: 8.58191

Surface and Volume Properties
Accessible surface: 309.357	Positive charged surface: 232.661	Negative charged surface: 76.6954	Volume: 132.875
Hydrophobic surface: 133.899	Hydrophilic surface: 175.458

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.