MMsINC Database Search


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MMsINC code: MMs00629844

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(CC(=O)c1c2cc(OC)ccc2n(C)c1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9595 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.08219	SlogP: 4.11622	Reactive groups: 0

Topological Properties
Globularity: 0.0706183	Sterimol/B1: 2.33829	Sterimol/B2: 3.73187	Sterimol/B3: 4.68835
Sterimol/B4: 9.82128	Sterimol/L: 15.618

Surface and Volume Properties
Accessible surface: 583.763	Positive charged surface: 368.295	Negative charged surface: 210.525	Volume: 308
Hydrophobic surface: 530.202	Hydrophilic surface: 53.561

Pharmacophoric Properties
Hydrogen bond donors: 0	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.