MMsINC Database Search


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MMsINC code: MMs02396997

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1123 kcal/mol

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

Topological Properties
Globularity: 0.128011	Sterimol/B1: 2.31296	Sterimol/B2: 2.33732	Sterimol/B3: 3.77884
Sterimol/B4: 6.0287	Sterimol/L: 11.5933

Surface and Volume Properties
Accessible surface: 387.418	Positive charged surface: 266.616	Negative charged surface: 120.802	Volume: 177.875
Hydrophobic surface: 193.068	Hydrophilic surface: 194.35

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.