MMsINC Database Search


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MMsINC code: MMs03417327

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CCC)c1ccc(cc1)\C=C/C(=O)NC(C)(C)C

InChI:

InChI=1/C16H23NO2/c1-5-12-19-14-9-6-13(7-10-14)8-11-15(18)17-16(2,3)4/h6-11H,5,12H2,1-4H3,(H,17,18)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8723 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.59782	SlogP: 3.4033	Reactive groups: 0

Topological Properties
Globularity: 0.0723713	Sterimol/B1: 2.26843	Sterimol/B2: 2.78313	Sterimol/B3: 3.94806
Sterimol/B4: 7.87979	Sterimol/L: 15.158

Surface and Volume Properties
Accessible surface: 540.883	Positive charged surface: 371.273	Negative charged surface: 169.61	Volume: 280.875
Hydrophobic surface: 441.207	Hydrophilic surface: 99.676

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.