MMsINC Database Search


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MMsINC code: MMs00606707

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

o1c2c(cc(OCC(OC)=O)cc2)c(C(OCC)=O)c1C(C)(C)C

InChI:

InChI=1/C18H22O6/c1-6-22-17(20)15-12-9-11(23-10-14(19)21-5)7-8-13(12)24-16(15)18(2,3)4/h7-9H,6,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1093 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -4.9164	SlogP: 3.4588	Reactive groups: 1

Topological Properties
Globularity: 0.0443409	Sterimol/B1: 2.43162	Sterimol/B2: 2.52852	Sterimol/B3: 4.55265
Sterimol/B4: 9.27761	Sterimol/L: 17.5433

Surface and Volume Properties
Accessible surface: 610.102	Positive charged surface: 414.911	Negative charged surface: 190.223	Volume: 321
Hydrophobic surface: 455.58	Hydrophilic surface: 154.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.