MMsINC Database Search


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MMsINC code: MMs02384573

Type: Neutral
Formula: C₈H₁₆O₈

SMILES:

O1C(C(O)C(O)CO)C(O)C(O)C(O)C1O

InChI:

InChI=1/C8H16O8/c9-1-2(10)3(11)7-5(13)4(12)6(14)8(15)16-7/h2-15H,1H2/t2-,3-,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)=96.0196 kcal/mol

Physical Properties
Molecular Weight: 240.208 g/mol	logS: 1.65503	SlogP: -4.4996	Reactive groups: 0

Topological Properties
Globularity: 0.154282	Sterimol/B1: 2.96652	Sterimol/B2: 3.52282	Sterimol/B3: 3.75749
Sterimol/B4: 4.94837	Sterimol/L: 12.5875

Surface and Volume Properties
Accessible surface: 414.696	Positive charged surface: 321.348	Negative charged surface: 93.3484	Volume: 198.75
Hydrophobic surface: 135.504	Hydrophilic surface: 279.192

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.