MMsINC Database Search


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MMsINC code: MMs02671914

Type: Neutral
Formula: C₁₁H₂₀O₅

SMILES:

O1C(OCC1C(O)C1OC(OC1)(C)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0742 kcal/mol

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

Topological Properties
Globularity: 0.185093	Sterimol/B1: 2.4467	Sterimol/B2: 2.45157	Sterimol/B3: 4.76716
Sterimol/B4: 6.45681	Sterimol/L: 11.3804

Surface and Volume Properties
Accessible surface: 462.774	Positive charged surface: 341.758	Negative charged surface: 121.016	Volume: 229
Hydrophobic surface: 320.426	Hydrophilic surface: 142.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.