MMsINC Database Search


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MMsINC code: MMs02435118

Type: Neutral
Formula: C₈H₁₆O₆

SMILES:

O1C(C(O)CO)C(O)C(O)C1OCC

InChI:

InChI=1/C8H16O6/c1-2-13-8-6(12)5(11)7(14-8)4(10)3-9/h4-12H,2-3H2,1H3/t4-,5+,6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.268 kcal/mol

Physical Properties
Molecular Weight: 208.21 g/mol	logS: 0.57756	SlogP: -2.1772	Reactive groups: 0

Topological Properties
Globularity: 0.13864	Sterimol/B1: 2.80152	Sterimol/B2: 3.12771	Sterimol/B3: 3.72842
Sterimol/B4: 5.61435	Sterimol/L: 11.8684

Surface and Volume Properties
Accessible surface: 414.673	Positive charged surface: 336.672	Negative charged surface: 78.0014	Volume: 187
Hydrophobic surface: 224.563	Hydrophilic surface: 190.11

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.