MMsINC Database Search


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MMsINC code: MMs02214120

Type: Neutral
Formula: C₁₁H₂₂O₄

SMILES:

O1C(C(O)(C)C)C(OC1(C)C)C(O)(C)C

InChI:

InChI=1/C11H22O4/c1-9(2,12)7-8(10(3,4)13)15-11(5,6)14-7/h7-8,12-13H,1-6H3/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0882 kcal/mol

Physical Properties
Molecular Weight: 218.293 g/mol	logS: -1.6388	SlogP: 1.0483	Reactive groups: 0

Topological Properties
Globularity: 0.357219	Sterimol/B1: 2.3538	Sterimol/B2: 2.56238	Sterimol/B3: 4.56191
Sterimol/B4: 7.68534	Sterimol/L: 9.89661

Surface and Volume Properties
Accessible surface: 418.464	Positive charged surface: 289.033	Negative charged surface: 129.431	Volume: 222.375
Hydrophobic surface: 253.653	Hydrophilic surface: 164.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.