MMsINC Database Search


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MMsINC code: MMs02872287

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O=C(C)c1ccc(NC(=O)C(CCCC)CC)cc1

InChI:

InChI=1/C16H23NO2/c1-4-6-7-13(5-2)16(19)17-15-10-8-14(9-11-15)12(3)18/h8-11,13H,4-7H2,1-3H3,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5519 kcal/mol

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

Topological Properties
Globularity: 0.0333421	Sterimol/B1: 2.14689	Sterimol/B2: 2.53705	Sterimol/B3: 3.32002
Sterimol/B4: 9.05048	Sterimol/L: 15.046

Surface and Volume Properties
Accessible surface: 543.218	Positive charged surface: 356.783	Negative charged surface: 186.435	Volume: 279.5
Hydrophobic surface: 428.798	Hydrophilic surface: 114.42

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.