MMsINC Database Search


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MMsINC code: MMs02435081

Type: Neutral
Formula: C₁₀H₁₈O₆

SMILES:

O1C2OC(OC2C(O)C1C(OC)CO)(C)C

InChI:

InChI=1/C10H18O6/c1-10(2)15-8-6(12)7(5(4-11)13-3)14-9(8)16-10/h5-9,11-12H,4H2,1-3H3/t5-,6-,7+,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.129 kcal/mol

Physical Properties
Molecular Weight: 234.248 g/mol	logS: -0.64481	SlogP: -0.769	Reactive groups: 0

Topological Properties
Globularity: 0.145754	Sterimol/B1: 3.21301	Sterimol/B2: 3.45028	Sterimol/B3: 3.86679
Sterimol/B4: 4.77746	Sterimol/L: 12.0947

Surface and Volume Properties
Accessible surface: 436.498	Positive charged surface: 345.374	Negative charged surface: 91.1246	Volume: 215
Hydrophobic surface: 275.279	Hydrophilic surface: 161.219

Pharmacophoric Properties
Hydrogen bond donors: 2	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.