MMsINC Database Search


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MMsINC code: MMs00608639

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO3/c1-22-16-8-5-9-17(23-2)18(16)19(21)20-15-11-10-13-6-3-4-7-14(13)12-15/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)=107.388 kcal/mol

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

Topological Properties
Globularity: 0.0648726	Sterimol/B1: 2.25242	Sterimol/B2: 2.9985	Sterimol/B3: 3.91087
Sterimol/B4: 9.37055	Sterimol/L: 16.2768

Surface and Volume Properties
Accessible surface: 572.877	Positive charged surface: 372.108	Negative charged surface: 189.021	Volume: 299.75
Hydrophobic surface: 528.727	Hydrophilic surface: 44.15

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.