MMsINC Database Search


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MMsINC code: MMs02418332

Type: Neutral
Formula: C₆H₁₂O₄

SMILES:

O1CC(CO)C(O)C1OC

InChI:

InChI=1/C6H12O4/c1-9-6-5(8)4(2-7)3-10-6/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8425 kcal/mol

Physical Properties
Molecular Weight: 148.158 g/mol	logS: 0.42336	SlogP: -1.0415	Reactive groups: 0

Topological Properties
Globularity: 0.0956541	Sterimol/B1: 2.86841	Sterimol/B2: 3.06025	Sterimol/B3: 3.36421
Sterimol/B4: 4.12584	Sterimol/L: 11.4927

Surface and Volume Properties
Accessible surface: 336.335	Positive charged surface: 288.381	Negative charged surface: 47.9541	Volume: 138.75
Hydrophobic surface: 226.243	Hydrophilic surface: 110.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.