MMsINC Database Search


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MMsINC code: MMs01198997

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)c1cc(OC)ccc1

InChI:

InChI=1/C19H23NO5/c1-11-16(12(2)20(4)17(11)19(22)24-6)18(21)13(3)25-15-9-7-8-14(10-15)23-5/h7-10,13H,1-6H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.773 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.25784	SlogP: 3.44654	Reactive groups: 0

Topological Properties
Globularity: 0.0556407	Sterimol/B1: 1.969	Sterimol/B2: 3.63341	Sterimol/B3: 4.87746
Sterimol/B4: 7.12064	Sterimol/L: 19.6635

Surface and Volume Properties
Accessible surface: 621.73	Positive charged surface: 433.62	Negative charged surface: 188.11	Volume: 339.25
Hydrophobic surface: 520.502	Hydrophilic surface: 101.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.