MMsINC Database Search


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MMsINC code: MMs02384654

Type: Neutral
Formula: C₈H₁₆O₇

SMILES:

O1COC(C(O)CO)C(O)C1C(O)CO

InChI:

InChI=1/C8H16O7/c9-1-4(11)7-6(13)8(5(12)2-10)15-3-14-7/h4-13H,1-3H2/t4-,5-,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0505 kcal/mol

Physical Properties
Molecular Weight: 224.209 g/mol	logS: 1.28254	SlogP: -3.2048	Reactive groups: 0

Topological Properties
Globularity: 0.0955518	Sterimol/B1: 2.32605	Sterimol/B2: 2.92687	Sterimol/B3: 3.23933
Sterimol/B4: 5.6213	Sterimol/L: 14.0529

Surface and Volume Properties
Accessible surface: 412.431	Positive charged surface: 327.139	Negative charged surface: 85.2915	Volume: 193.375
Hydrophobic surface: 177.079	Hydrophilic surface: 235.352

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.