MMsINC Database Search


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MMsINC code: MMs03378495

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1C=2C(C=CC(=O)C=2CN(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/h4-10,22H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.7 kcal/mol

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

Topological Properties
Globularity: 0.0682301	Sterimol/B1: 2.0946	Sterimol/B2: 2.26063	Sterimol/B3: 4.2837
Sterimol/B4: 7.83923	Sterimol/L: 15.6044

Surface and Volume Properties
Accessible surface: 545.371	Positive charged surface: 358.581	Negative charged surface: 181.89	Volume: 305.875
Hydrophobic surface: 466.208	Hydrophilic surface: 79.163

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

MMs03378496
PUBCHEM-ZINC05764977