MMsINC Database Search


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MMsINC code: MMs03135523

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O(C(C)(C)C)C1C2C(CC(=C1)C)C(=O)c1c(C2=O)c(O)ccc1O

InChI:

InChI=1/C19H22O5/c1-9-7-10-14(13(8-9)24-19(2,3)4)18(23)16-12(21)6-5-11(20)15(16)17(10)22/h5-6,8,10,13-14,20-21H,7H2,1-4H3/t10-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3255 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -2.92385	SlogP: 3.2429	Reactive groups: 0

Topological Properties
Globularity: 0.28571	Sterimol/B1: 3.29154	Sterimol/B2: 3.54925	Sterimol/B3: 5.09727
Sterimol/B4: 7.90542	Sterimol/L: 12.9054

Surface and Volume Properties
Accessible surface: 519.17	Positive charged surface: 328.394	Negative charged surface: 190.776	Volume: 311.75
Hydrophobic surface: 340.658	Hydrophilic surface: 178.512

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: no related molecules available.