MMsINC Database Search


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MMsINC code: MMs02438364

Type: Neutral
Formula: C₆H₁₀O₄

SMILES:

O1C(C2OC2CO)C1CO

InChI:

InChI=1/C6H10O4/c7-1-3-5(9-3)6-4(2-8)10-6/h3-8H,1-2H2/t3-,4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9626 kcal/mol

Physical Properties
Molecular Weight: 146.142 g/mol	logS: 0.23158	SlogP: -1.4942	Reactive groups: 1

Topological Properties
Globularity: 0.0536521	Sterimol/B1: 2.34077	Sterimol/B2: 2.8203	Sterimol/B3: 3.09643
Sterimol/B4: 3.56745	Sterimol/L: 11.9671

Surface and Volume Properties
Accessible surface: 329.382	Positive charged surface: 218.96	Negative charged surface: 110.422	Volume: 133.75
Hydrophobic surface: 160.975	Hydrophilic surface: 168.407

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.