MMsINC Database Search


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MMsINC code: MMs03378518

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN(C)C)=C(O)C(C)=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.552 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.09102	SlogP: 3.2145	Reactive groups: 1

Topological Properties
Globularity: 0.0596097	Sterimol/B1: 2.64727	Sterimol/B2: 3.66381	Sterimol/B3: 3.67813
Sterimol/B4: 7.27147	Sterimol/L: 13.462

Surface and Volume Properties
Accessible surface: 539.729	Positive charged surface: 358.769	Negative charged surface: 175.311	Volume: 303.125
Hydrophobic surface: 470.083	Hydrophilic surface: 69.646

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03378519
PUBCHEM-ZINC05764991