MMsINC Database Search


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MMsINC code: MMs02434914

Type: Neutral
Formula: C₁₉H₂₄O₆

SMILES:

O1C2C(C(=C)C1=O)C(OC(=O)C)C1C(C2)(C)C(OC(=O)C)CC=C1C

InChI:

InChI=1/C19H24O6/c1-9-6-7-14(23-11(3)20)19(5)8-13-15(10(2)18(22)25-13)17(16(9)19)24-12(4)21/h6,13-17H,2,7-8H2,1,3-5H3/t13-,14-,15+,16+,17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.85 kcal/mol

Physical Properties
Molecular Weight: 348.395 g/mol	logS: -2.49308	SlogP: 2.3238	Reactive groups: 0

Topological Properties
Globularity: 0.238707	Sterimol/B1: 2.45385	Sterimol/B2: 4.08876	Sterimol/B3: 4.77786
Sterimol/B4: 8.94188	Sterimol/L: 13.3849

Surface and Volume Properties
Accessible surface: 544.38	Positive charged surface: 316.366	Negative charged surface: 228.014	Volume: 323.625
Hydrophobic surface: 364.249	Hydrophilic surface: 180.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.