MMsINC Database Search


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MMsINC code: MMs01714279

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OCc1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C16H17NO2/c1-11-4-3-5-15(12(11)2)17-16(19)14-8-6-13(10-18)7-9-14/h3-9,18H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1924 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.76028	SlogP: 3.31444	Reactive groups: 0

Topological Properties
Globularity: 0.0185068	Sterimol/B1: 2.52626	Sterimol/B2: 2.76894	Sterimol/B3: 2.80312
Sterimol/B4: 5.84111	Sterimol/L: 16.2883

Surface and Volume Properties
Accessible surface: 495.796	Positive charged surface: 299.336	Negative charged surface: 196.46	Volume: 258.375
Hydrophobic surface: 403.757	Hydrophilic surface: 92.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.