MMsINC Database Search


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MMsINC code: MMs03267031

Type: Neutral
Formula: C₉H₁₆O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCC1OC1

InChI:

InChI=1/C9H16O7/c10-1-5-6(11)7(12)8(13)9(16-5)15-3-4-2-14-4/h4-13H,1-3H2/t4-,5+,6+,7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9477 kcal/mol

Physical Properties
Molecular Weight: 236.22 g/mol	logS: 0.61329	SlogP: -2.7983	Reactive groups: 1

Topological Properties
Globularity: 0.0644237	Sterimol/B1: 2.80512	Sterimol/B2: 2.87331	Sterimol/B3: 5.12338
Sterimol/B4: 5.24053	Sterimol/L: 13.1874

Surface and Volume Properties
Accessible surface: 446.174	Positive charged surface: 313.77	Negative charged surface: 132.404	Volume: 206.875
Hydrophobic surface: 235.492	Hydrophilic surface: 210.682

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.