MMsINC Database Search


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MMsINC code: MMs01499644

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(O)C)c1C)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H23NO4/c1-5-14-6-8-15(9-7-14)16(22)10-24-19(23)18-11(2)17(13(4)21)12(3)20-18/h6-9,13,20-21H,5,10H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2295 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.02323	SlogP: 3.38241	Reactive groups: 0

Topological Properties
Globularity: 0.0184404	Sterimol/B1: 2.17972	Sterimol/B2: 3.7336	Sterimol/B3: 4.16273
Sterimol/B4: 5.45464	Sterimol/L: 20.1863

Surface and Volume Properties
Accessible surface: 613.643	Positive charged surface: 379.142	Negative charged surface: 234.501	Volume: 329.25
Hydrophobic surface: 431.157	Hydrophilic surface: 182.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.