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MMsINC code: MMs02390088

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C)c1ccc(cc1)C1CCC(C(OC)=O)(C)C(=O)C1CC(O)=O

InChI:

InChI=1/C18H22O6/c1-18(17(22)24-3)9-8-13(14(16(18)21)10-15(19)20)11-4-6-12(23-2)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,19,20)/t13-,14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3258 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -2.54269	SlogP: 2.4119	Reactive groups: 0

Topological Properties
Globularity: 0.250078	Sterimol/B1: 3.06882	Sterimol/B2: 4.95774	Sterimol/B3: 5.20902
Sterimol/B4: 6.2325	Sterimol/L: 14.7176

Surface and Volume Properties
Accessible surface: 557.59	Positive charged surface: 401.285	Negative charged surface: 156.305	Volume: 315.125
Hydrophobic surface: 413.499	Hydrophilic surface: 144.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02390089
NCID-ZINC04532773