MMsINC Database Search


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MMsINC code: MMs00629140

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(C(CC)C(=O)NCCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C19H23NO3/c1-3-18(23-17-7-5-4-6-8-17)19(21)20-14-13-15-9-11-16(22-2)12-10-15/h4-12,18H,3,13-14H2,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8329 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.01656	SlogP: 3.21147	Reactive groups: 0

Topological Properties
Globularity: 0.0471412	Sterimol/B1: 2.57048	Sterimol/B2: 3.46415	Sterimol/B3: 4.26952
Sterimol/B4: 6.23336	Sterimol/L: 20.3548

Surface and Volume Properties
Accessible surface: 610.415	Positive charged surface: 404.542	Negative charged surface: 205.873	Volume: 319.875
Hydrophobic surface: 533.194	Hydrophilic surface: 77.221

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.