MMsINC Database Search


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MMsINC code: MMs03131619

Type: Neutral
Formula: C₁₁H₂₀O₅

SMILES:

O1C(C(OC1(C)C)CO)C1OC(OC1)(C)C

InChI:

InChI=1/C11H20O5/c1-10(2)13-6-8(15-10)9-7(5-12)14-11(3,4)16-9/h7-9,12H,5-6H2,1-4H3/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5855 kcal/mol

Physical Properties
Molecular Weight: 232.276 g/mol	logS: -1.677	SlogP: 0.6503	Reactive groups: 0

Topological Properties
Globularity: 0.140388	Sterimol/B1: 2.50108	Sterimol/B2: 2.55668	Sterimol/B3: 4.67037
Sterimol/B4: 6.8236	Sterimol/L: 12.8115

Surface and Volume Properties
Accessible surface: 454.56	Positive charged surface: 326.384	Negative charged surface: 128.175	Volume: 223.625
Hydrophobic surface: 292.408	Hydrophilic surface: 162.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.