MMsINC Database Search


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MMsINC code: MMs01501868

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)CC(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6265 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.94064	SlogP: 3.18479	Reactive groups: 0

Topological Properties
Globularity: 0.053331	Sterimol/B1: 2.61971	Sterimol/B2: 3.54218	Sterimol/B3: 3.84588
Sterimol/B4: 5.96137	Sterimol/L: 16.2124

Surface and Volume Properties
Accessible surface: 521.179	Positive charged surface: 349.788	Negative charged surface: 171.391	Volume: 261.75
Hydrophobic surface: 472.685	Hydrophilic surface: 48.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.