MMsINC Database Search


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MMsINC code: MMs03130813

Type: Neutral
Formula: C₁₁H₂₂O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1OCCCCC

InChI:

InChI=1/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8+,9+,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2009 kcal/mol

Physical Properties
Molecular Weight: 250.291 g/mol	logS: -0.65465	SlogP: -1.0069	Reactive groups: 0

Topological Properties
Globularity: 0.0500347	Sterimol/B1: 2.88883	Sterimol/B2: 3.37383	Sterimol/B3: 5.16754
Sterimol/B4: 5.21898	Sterimol/L: 14.9086

Surface and Volume Properties
Accessible surface: 502.991	Positive charged surface: 403.328	Negative charged surface: 99.6631	Volume: 238.375
Hydrophobic surface: 305.344	Hydrophilic surface: 197.647

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.