MMsINC Database Search


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MMsINC code: MMs01618443

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1ccccc1C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C16H17NO2/c1-12(14-10-6-7-11-15(14)19-2)17-16(18)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4338 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.6765	SlogP: 3.2817	Reactive groups: 0

Topological Properties
Globularity: 0.0686586	Sterimol/B1: 2.17018	Sterimol/B2: 2.96878	Sterimol/B3: 5.31918
Sterimol/B4: 6.38837	Sterimol/L: 14.8769

Surface and Volume Properties
Accessible surface: 504.862	Positive charged surface: 303.491	Negative charged surface: 201.371	Volume: 261.125
Hydrophobic surface: 452.774	Hydrophilic surface: 52.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.