MMsINC Database Search


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MMsINC code: MMs02420142

Type: Neutral
Formula: C₆H₁₀O₄

SMILES:

O1CC1C(O)C(O)C1OC1

InChI:

InChI=1/C6H10O4/c7-5(3-1-9-3)6(8)4-2-10-4/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)=33.3768 kcal/mol

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

Topological Properties
Globularity: 0.107046	Sterimol/B1: 2.77365	Sterimol/B2: 3.06974	Sterimol/B3: 3.38707
Sterimol/B4: 3.50559	Sterimol/L: 11.0765

Surface and Volume Properties
Accessible surface: 322.465	Positive charged surface: 182.517	Negative charged surface: 139.948	Volume: 135
Hydrophobic surface: 204.817	Hydrophilic surface: 117.648

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.