MMsINC Database Search


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MMsINC code: MMs03311836

Type: Neutral
Formula: C₁₀H₂₀O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC(OCC)C

InChI:

InChI=1/C10H20O7/c1-3-15-5(2)16-10-9(14)8(13)7(12)6(4-11)17-10/h5-14H,3-4H2,1-2H3/t5-,6-,7-,8+,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3888 kcal/mol

Physical Properties
Molecular Weight: 252.263 g/mol	logS: 0.22698	SlogP: -1.8146	Reactive groups: 0

Topological Properties
Globularity: 0.1293	Sterimol/B1: 2.23614	Sterimol/B2: 4.64718	Sterimol/B3: 4.6567
Sterimol/B4: 5.53391	Sterimol/L: 12.2075

Surface and Volume Properties
Accessible surface: 463.298	Positive charged surface: 357.615	Negative charged surface: 105.683	Volume: 228.25
Hydrophobic surface: 248.626	Hydrophilic surface: 214.672

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.