MMsINC Database Search


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MMsINC code: MMs02496193

Type: Neutral
Formula: C₁₀H₁₈O₅

SMILES:

O1C(C2OC(OC2C1OC)(C)C)C(O)C

InChI:

InChI=1/C10H18O5/c1-5(11)6-7-8(9(12-4)13-6)15-10(2,3)14-7/h5-9,11H,1-4H3/t5-,6-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7342 kcal/mol

Physical Properties
Molecular Weight: 218.249 g/mol	logS: -1.17456	SlogP: 0.2586	Reactive groups: 0

Topological Properties
Globularity: 0.181175	Sterimol/B1: 2.70366	Sterimol/B2: 3.2249	Sterimol/B3: 3.23929
Sterimol/B4: 8.08016	Sterimol/L: 10.4393

Surface and Volume Properties
Accessible surface: 433.14	Positive charged surface: 334.751	Negative charged surface: 98.3889	Volume: 208.375
Hydrophobic surface: 294.694	Hydrophilic surface: 138.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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.