MMsINC Database Search


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MMsINC code: MMs00083306

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NO3/c1-22-17-11-10-14(12-18(17)23-2)19(21)20-16-9-5-7-13-6-3-4-8-15(13)16/h3-12H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.497 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.33351	SlogP: 4.1093	Reactive groups: 0

Topological Properties
Globularity: 0.0254445	Sterimol/B1: 2.35621	Sterimol/B2: 2.54918	Sterimol/B3: 3.49334
Sterimol/B4: 7.44651	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 563.823	Positive charged surface: 360.411	Negative charged surface: 193.043	Volume: 298.625
Hydrophobic surface: 512.393	Hydrophilic surface: 51.43

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.