MMsINC Database Search


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MMsINC code: MMs02241428

Type: Neutral
Formula: C₁₁H₂₂O₆

SMILES:

O1C(COCCO)C(OC1(C)C)COCCO

InChI:

InChI=1/C11H22O6/c1-11(2)16-9(7-14-5-3-12)10(17-11)8-15-6-4-13/h9-10,12-13H,3-8H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.082 kcal/mol

Physical Properties
Molecular Weight: 250.291 g/mol	logS: -0.61524	SlogP: -0.4757	Reactive groups: 0

Topological Properties
Globularity: 0.080873	Sterimol/B1: 2.12951	Sterimol/B2: 2.52644	Sterimol/B3: 4.31087
Sterimol/B4: 7.72361	Sterimol/L: 15.7748

Surface and Volume Properties
Accessible surface: 537.109	Positive charged surface: 432.689	Negative charged surface: 104.421	Volume: 245
Hydrophobic surface: 364.836	Hydrophilic surface: 172.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.