MMsINC Database Search


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MMsINC code: MMs02630722

Type: Neutral
Formula: C₉H₁₈O₆

SMILES:

O1C(C(O)CO)C(OC1(C)C)C(O)CO

InChI:

InChI=1/C9H18O6/c1-9(2)14-7(5(12)3-10)8(15-9)6(13)4-11/h5-8,10-13H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9521 kcal/mol

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

Topological Properties
Globularity: 0.242677	Sterimol/B1: 2.26088	Sterimol/B2: 2.57119	Sterimol/B3: 4.90454
Sterimol/B4: 6.66515	Sterimol/L: 12.1575

Surface and Volume Properties
Accessible surface: 426.817	Positive charged surface: 311.887	Negative charged surface: 114.929	Volume: 204.875
Hydrophobic surface: 212.407	Hydrophilic surface: 214.41

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.