MMsINC Database Search


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MMsINC code: MMs02170737

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(=O)c1ccccc1Nc1c(cc(cc1C)C)C

InChI:

InChI=1/C16H17NO2/c1-10-8-11(2)15(12(3)9-10)17-14-7-5-4-6-13(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.844 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.76946	SlogP: 4.05366	Reactive groups: 0

Topological Properties
Globularity: 0.231538	Sterimol/B1: 2.92923	Sterimol/B2: 4.27068	Sterimol/B3: 4.5651
Sterimol/B4: 6.09483	Sterimol/L: 13.0209

Surface and Volume Properties
Accessible surface: 466.883	Positive charged surface: 295.666	Negative charged surface: 171.217	Volume: 256.625
Hydrophobic surface: 390.443	Hydrophilic surface: 76.44

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.