MMsINC Database Search


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MMsINC code: MMs01289344

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H17NO3/c1-22-16-9-10-18(23-2)17(12-16)20-19(21)15-8-7-13-5-3-4-6-14(13)11-15/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)=105.901 kcal/mol

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

Topological Properties
Globularity: 0.0141411	Sterimol/B1: 2.33365	Sterimol/B2: 2.54984	Sterimol/B3: 3.19363
Sterimol/B4: 8.90996	Sterimol/L: 16.7922

Surface and Volume Properties
Accessible surface: 565.849	Positive charged surface: 366.648	Negative charged surface: 187.296	Volume: 298.375
Hydrophobic surface: 515.876	Hydrophilic surface: 49.973

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.