MMsINC Database Search


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MMsINC code: MMs00303243

Type: Neutral
Formula: C₁₉H₂₄O₆

SMILES:

O(C)c1cc(ccc1OC)C1C(C(=O)C)C(O)(CC(=O)C1C(=O)C)C

InChI:

InChI=1/C19H24O6/c1-10(20)16-13(22)9-19(3,23)18(11(2)21)17(16)12-6-7-14(24-4)15(8-12)25-5/h6-8,16-18,23H,9H2,1-5H3/t16-,17+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5384 kcal/mol

Physical Properties
Molecular Weight: 348.395 g/mol	logS: -2.07239	SlogP: 1.9216	Reactive groups: 0

Topological Properties
Globularity: 0.315935	Sterimol/B1: 2.20074	Sterimol/B2: 3.45249	Sterimol/B3: 6.0448
Sterimol/B4: 9.64403	Sterimol/L: 13.8806

Surface and Volume Properties
Accessible surface: 564.957	Positive charged surface: 404.672	Negative charged surface: 160.285	Volume: 331.125
Hydrophobic surface: 440.942	Hydrophilic surface: 124.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00303245
ASINEX-ZINC04095087