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MMsINC code: MMs01738017

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1c2c(ccc(O)c2CN(C)C)C(=O)C(c2ccccc2)=C1C

InChI:

InChI=1/C19H19NO3/c1-12-17(13-7-5-4-6-8-13)18(22)14-9-10-16(21)15(11-20(2)3)19(14)23-12/h4-10,21H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2429 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.07494	SlogP: 3.7265	Reactive groups: 1

Topological Properties
Globularity: 0.0644869	Sterimol/B1: 2.29356	Sterimol/B2: 2.54907	Sterimol/B3: 4.23931
Sterimol/B4: 7.50576	Sterimol/L: 15.5072

Surface and Volume Properties
Accessible surface: 545.038	Positive charged surface: 366.734	Negative charged surface: 178.304	Volume: 304
Hydrophobic surface: 462.146	Hydrophilic surface: 82.892

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

MMs01738018
IBS-ZINC00489855