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MMsINC code: MMs00048745

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

OC(=O)C(CC(=O)c1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H17NO3/c1-20-12-16(14-9-5-6-10-17(14)20)15(19(22)23)11-18(21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9014 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -3.45539	SlogP: 3.9787	Reactive groups: 0

Topological Properties
Globularity: 0.127223	Sterimol/B1: 2.15982	Sterimol/B2: 4.19539	Sterimol/B3: 4.42389
Sterimol/B4: 7.25652	Sterimol/L: 15.7897

Surface and Volume Properties
Accessible surface: 558.858	Positive charged surface: 336.09	Negative charged surface: 217.742	Volume: 298.25
Hydrophobic surface: 453.039	Hydrophilic surface: 105.819

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

MMs00048746
APOLLO-ZINC00384262