MMsINC Database Search


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MMsINC code: MMs02396996

Type: Neutral
Formula: C₈H₁₄O₆

SMILES:

O1C(C)C(O)C(O)C(O)C1OC(=O)C

InChI:

InChI=1/C8H14O6/c1-3-5(10)6(11)7(12)8(13-3)14-4(2)9/h3,5-8,10-12H,1-2H3/t3-,5-,6+,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6992 kcal/mol

Physical Properties
Molecular Weight: 206.194 g/mol	logS: 0.10213	SlogP: -1.623	Reactive groups: 0

Topological Properties
Globularity: 0.108846	Sterimol/B1: 2.30596	Sterimol/B2: 2.90611	Sterimol/B3: 3.3187
Sterimol/B4: 7.03658	Sterimol/L: 11.6643

Surface and Volume Properties
Accessible surface: 399.1	Positive charged surface: 271.172	Negative charged surface: 127.929	Volume: 180.5
Hydrophobic surface: 210.027	Hydrophilic surface: 189.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.