MMsINC Database Search


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MMsINC code: MMs03419522

Type: Neutral
Formula: C₁₆H₂₂O₆

SMILES:

O(C(=O)CC(O)c1ccc(cc1)C(O)CC(OCC)=O)CC

InChI:

InChI=1/C16H22O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8,13-14,17-18H,3-4,9-10H2,1-2H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6805 kcal/mol

Physical Properties
Molecular Weight: 310.346 g/mol	logS: -2.16152	SlogP: 1.8508	Reactive groups: 1

Topological Properties
Globularity: 0.0398972	Sterimol/B1: 2.2046	Sterimol/B2: 3.29405	Sterimol/B3: 3.97937
Sterimol/B4: 6.60596	Sterimol/L: 20.3476

Surface and Volume Properties
Accessible surface: 599.592	Positive charged surface: 404.611	Negative charged surface: 194.981	Volume: 297.75
Hydrophobic surface: 407.851	Hydrophilic surface: 191.741

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.