MMsINC Database Search


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MMsINC code: MMs02633143

Type: Neutral
Formula: C₇H₁₂O₅

SMILES:

O1C2COC(C(O)C1OC)C2O

InChI:

InChI=1/C7H12O5/c1-10-7-5(9)6-4(8)3(12-7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0033 kcal/mol

Physical Properties
Molecular Weight: 176.168 g/mol	logS: 0.20821	SlogP: -1.5217	Reactive groups: 0

Topological Properties
Globularity: 0.218944	Sterimol/B1: 2.86276	Sterimol/B2: 2.87015	Sterimol/B3: 3.69518
Sterimol/B4: 4.95634	Sterimol/L: 10.6371

Surface and Volume Properties
Accessible surface: 338.797	Positive charged surface: 277.987	Negative charged surface: 60.8105	Volume: 150.25
Hydrophobic surface: 206.317	Hydrophilic surface: 132.48

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.