MMsINC Database Search


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MMsINC code: MMs00601196

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(C(NC(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12(15(18)13-8-4-2-5-9-13)17-16(19)14-10-6-3-7-11-14/h2-12,15,18H,1H3,(H,17,19)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8321 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.42358	SlogP: 2.634	Reactive groups: 0

Topological Properties
Globularity: 0.0764843	Sterimol/B1: 2.26566	Sterimol/B2: 3.17346	Sterimol/B3: 4.2175
Sterimol/B4: 4.98199	Sterimol/L: 16.4427

Surface and Volume Properties
Accessible surface: 494.038	Positive charged surface: 274.02	Negative charged surface: 220.018	Volume: 258.875
Hydrophobic surface: 409.135	Hydrophilic surface: 84.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.