MMsINC Database Search


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MMsINC code: MMs02404651

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O=C1c2c(ccc(NC(=O)C(C)(C)C)c2)C(=O)c2c1cccc2

InChI:

InChI=1/C19H17NO3/c1-19(2,3)18(23)20-11-8-9-14-15(10-11)17(22)13-7-5-4-6-12(13)16(14)21/h4-10H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9794 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.69976	SlogP: 3.4466	Reactive groups: 0

Topological Properties
Globularity: 0.0321018	Sterimol/B1: 2.5793	Sterimol/B2: 2.67618	Sterimol/B3: 4.1421
Sterimol/B4: 6.7208	Sterimol/L: 16.5712

Surface and Volume Properties
Accessible surface: 544.477	Positive charged surface: 314.876	Negative charged surface: 229.602	Volume: 295.25
Hydrophobic surface: 393.481	Hydrophilic surface: 150.996

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

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.