MMsINC Database Search


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MMsINC code: MMs03091441

Type: Neutral
Formula: C₉H₁₈O₈

SMILES:

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

InChI:

InChI=1/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8566 kcal/mol

Physical Properties
Molecular Weight: 254.235 g/mol	logS: 1.30985	SlogP: -3.8439	Reactive groups: 0

Topological Properties
Globularity: 0.131012	Sterimol/B1: 3.24234	Sterimol/B2: 3.30269	Sterimol/B3: 3.54351
Sterimol/B4: 7.07367	Sterimol/L: 12.0803

Surface and Volume Properties
Accessible surface: 463.645	Positive charged surface: 377.876	Negative charged surface: 85.7682	Volume: 216.875
Hydrophobic surface: 202.644	Hydrophilic surface: 261.001

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.