MMsINC Database Search


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MMsINC code: MMs02390790

Type: Neutral
Formula: C₉H₁₈O₆

SMILES:

O1C(OCC1C(O)C(O)C(O)CO)(C)C

InChI:

InChI=1/C9H18O6/c1-9(2)14-4-6(15-9)8(13)7(12)5(11)3-10/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8154 kcal/mol

Physical Properties
Molecular Weight: 222.237 g/mol	logS: 0.07512	SlogP: -1.7871	Reactive groups: 0

Topological Properties
Globularity: 0.158544	Sterimol/B1: 2.19809	Sterimol/B2: 3.30137	Sterimol/B3: 4.61381
Sterimol/B4: 5.09471	Sterimol/L: 13.2407

Surface and Volume Properties
Accessible surface: 422.987	Positive charged surface: 310.684	Negative charged surface: 112.303	Volume: 205.375
Hydrophobic surface: 226.907	Hydrophilic surface: 196.08

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.