MMsINC Database Search


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MMsINC code: MMs02415729

Type: Neutral
Formula: C₈H₁₄O₆

SMILES:

O1C2C(OC(OC2)C)C(O)C(O)C1O

InChI:

InChI=1/C8H14O6/c1-3-12-2-4-7(13-3)5(9)6(10)8(11)14-4/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6512 kcal/mol

Physical Properties
Molecular Weight: 206.194 g/mol	logS: 0.20281	SlogP: -1.8132	Reactive groups: 0

Topological Properties
Globularity: 0.197305	Sterimol/B1: 2.98182	Sterimol/B2: 3.40841	Sterimol/B3: 3.57265
Sterimol/B4: 4.9302	Sterimol/L: 10.8159

Surface and Volume Properties
Accessible surface: 360.762	Positive charged surface: 282.141	Negative charged surface: 78.6209	Volume: 173.75
Hydrophobic surface: 187.008	Hydrophilic surface: 173.754

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.