MMsINC Database Search


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MMsINC code: MMs03399698

Type: Neutral
Formula: C₁₁H₂₂O₆

SMILES:

O1CC(O)C(O)C(O)C1(OCCCCC)CO

InChI:

InChI=1/C11H22O6/c1-2-3-4-5-16-11(7-12)10(15)9(14)8(13)6-17-11/h8-10,12-15H,2-7H2,1H3/t8-,9+,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7474 kcal/mol

Physical Properties
Molecular Weight: 250.291 g/mol	logS: -0.82988	SlogP: -1.0053	Reactive groups: 0

Topological Properties
Globularity: 0.10669	Sterimol/B1: 3.50037	Sterimol/B2: 3.74105	Sterimol/B3: 3.79188
Sterimol/B4: 5.41792	Sterimol/L: 14.1217

Surface and Volume Properties
Accessible surface: 475.211	Positive charged surface: 396.117	Negative charged surface: 79.0939	Volume: 239
Hydrophobic surface: 292.845	Hydrophilic surface: 182.366

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03399699
PUBCHEM-ZINC05820723