MMsINC Database Search


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MMsINC code: MMs01788827

Type: Neutral
Formula: C₁₆H₂₂O₆

SMILES:

O(CC(O)=O)c1cc(OCC(O)=O)ccc1CCCCCC

InChI:

InChI=1/C16H22O6/c1-2-3-4-5-6-12-7-8-13(21-10-15(17)18)9-14(12)22-11-16(19)20/h7-9H,2-6,10-11H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9382 kcal/mol

Physical Properties
Molecular Weight: 310.346 g/mol	logS: -4.21389	SlogP: 2.73617	Reactive groups: 0

Topological Properties
Globularity: 0.0524437	Sterimol/B1: 2.18649	Sterimol/B2: 2.78703	Sterimol/B3: 4.83681
Sterimol/B4: 8.68596	Sterimol/L: 18.766

Surface and Volume Properties
Accessible surface: 602.044	Positive charged surface: 407.399	Negative charged surface: 194.644	Volume: 297.375
Hydrophobic surface: 365.419	Hydrophilic surface: 236.625

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01788828
IBS-ZINC02116249