MMsINC Database Search


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MMsINC code: MMs02757753

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9474 kcal/mol

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

Topological Properties
Globularity: 0.0888766	Sterimol/B1: 2.00491	Sterimol/B2: 3.45779	Sterimol/B3: 4.12281
Sterimol/B4: 8.57421	Sterimol/L: 13.9523

Surface and Volume Properties
Accessible surface: 527.142	Positive charged surface: 374.815	Negative charged surface: 152.327	Volume: 274.5
Hydrophobic surface: 458.78	Hydrophilic surface: 68.362

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.