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MMsINC code: MMs03132485

Type: Neutral
Formula: C₁₉H₂₈O₆

SMILES:

OC=1CC(CC(=O)C=1C(C(O)CO)C1C(=O)CC(CC1=O)(C)C)(C)C

InChI:

InChI=1/C19H28O6/c1-18(2)5-10(21)15(11(22)6-18)17(14(25)9-20)16-12(23)7-19(3,4)8-13(16)24/h14-15,17,20,23,25H,5-9H2,1-4H3/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112 kcal/mol

Physical Properties
Molecular Weight: 352.427 g/mol	logS: -2.17174	SlogP: 1.7314	Reactive groups: 1

Topological Properties
Globularity: 0.141917	Sterimol/B1: 2.6487	Sterimol/B2: 3.54008	Sterimol/B3: 4.8029
Sterimol/B4: 8.42606	Sterimol/L: 14.2997

Surface and Volume Properties
Accessible surface: 552.151	Positive charged surface: 380.633	Negative charged surface: 171.518	Volume: 335.375
Hydrophobic surface: 320.492	Hydrophilic surface: 231.659

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03132487
PUBCHEM-ZINC04550240