MMsINC Database Search


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MMsINC code: MMs02414919

Type: Neutral
Formula: C₈H₁₆O₆

SMILES:

OC1(CC(O)C(O)(CC1O)CO)CO

InChI:

InChI=1/C8H16O6/c9-3-7(13)1-5(11)8(14,4-10)2-6(7)12/h5-6,9-14H,1-4H2/t5-,6+,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3029 kcal/mol

Physical Properties
Molecular Weight: 208.21 g/mol	logS: 1.07232	SlogP: -3.0512	Reactive groups: 0

Topological Properties
Globularity: 0.300591	Sterimol/B1: 2.53086	Sterimol/B2: 3.58939	Sterimol/B3: 4.34593
Sterimol/B4: 5.7169	Sterimol/L: 10.3012

Surface and Volume Properties
Accessible surface: 377.316	Positive charged surface: 291.359	Negative charged surface: 85.9573	Volume: 180.375
Hydrophobic surface: 132.569	Hydrophilic surface: 244.747

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

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Ions/Tautomers related molecules: no related molecules available.