MMsINC Database Search


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MMsINC code: MMs00620278

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H23NO3/c1-14(9-10-15-7-5-4-6-8-15)20-19(21)17-12-11-16(22-2)13-18(17)23-3/h4-8,11-14H,9-10H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4892 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.99012	SlogP: 3.45487	Reactive groups: 0

Topological Properties
Globularity: 0.0710953	Sterimol/B1: 2.33402	Sterimol/B2: 2.34757	Sterimol/B3: 5.75324
Sterimol/B4: 8.27067	Sterimol/L: 16.3481

Surface and Volume Properties
Accessible surface: 605.783	Positive charged surface: 425.041	Negative charged surface: 180.743	Volume: 322.375
Hydrophobic surface: 545.208	Hydrophilic surface: 60.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.