MMsINC Database Search


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MMsINC code: MMs03951807

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C)c1ccccc1\C=C\C(=O)N(CCC)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9717 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.03918	SlogP: 3.357	Reactive groups: 0

Topological Properties
Globularity: 0.0455708	Sterimol/B1: 2.1407	Sterimol/B2: 2.58983	Sterimol/B3: 3.56238
Sterimol/B4: 8.57051	Sterimol/L: 14.983

Surface and Volume Properties
Accessible surface: 547.342	Positive charged surface: 379.573	Negative charged surface: 167.769	Volume: 287.125
Hydrophobic surface: 468.808	Hydrophilic surface: 78.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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.