MMsINC Database Search


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MMsINC code: MMs00702557

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O=C(C)c1cc(NC(=O)C(CCCC)CC)ccc1

InChI:

InChI=1/C16H23NO2/c1-4-6-8-13(5-2)16(19)17-15-10-7-9-14(11-15)12(3)18/h7,9-11,13H,4-6,8H2,1-3H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7859 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -4.37102	SlogP: 4.0441	Reactive groups: 0

Topological Properties
Globularity: 0.0584071	Sterimol/B1: 2.5455	Sterimol/B2: 4.02522	Sterimol/B3: 4.27259
Sterimol/B4: 4.81242	Sterimol/L: 17.9591

Surface and Volume Properties
Accessible surface: 547.646	Positive charged surface: 355.519	Negative charged surface: 192.127	Volume: 280.625
Hydrophobic surface: 432.462	Hydrophilic surface: 115.184

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

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.