MMsINC Database Search


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MMsINC code: MMs02757751

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC1CCCCC1C

InChI:

InChI=1/C16H23NO2/c1-3-19-15-11-7-5-9-13(15)16(18)17-14-10-6-4-8-12(14)2/h5,7,9,11-12,14H,3-4,6,8,10H2,1-2H3,(H,17,18)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2447 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.58151	SlogP: 3.3938	Reactive groups: 0

Topological Properties
Globularity: 0.132465	Sterimol/B1: 2.02451	Sterimol/B2: 4.3443	Sterimol/B3: 4.51958
Sterimol/B4: 8.14214	Sterimol/L: 13.7304

Surface and Volume Properties
Accessible surface: 516.432	Positive charged surface: 364.934	Negative charged surface: 151.498	Volume: 276.125
Hydrophobic surface: 452.41	Hydrophilic surface: 64.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.