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MMsINC code: MMs00934109

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

OC(=O)C(NC(=O)CCCC#CC)Cc1ccccc1

InChI:

InChI=1/C16H19NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,4,8,11-12H2,1H3,(H,17,18)(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9652 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.11643	SlogP: 1.99208	Reactive groups: 0

Topological Properties
Globularity: 0.0865821	Sterimol/B1: 2.69885	Sterimol/B2: 4.51036	Sterimol/B3: 5.16447
Sterimol/B4: 6.61965	Sterimol/L: 15.74

Surface and Volume Properties
Accessible surface: 565.964	Positive charged surface: 340.874	Negative charged surface: 225.09	Volume: 281
Hydrophobic surface: 406.512	Hydrophilic surface: 159.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00934110
CHEMDIV-ZINC04320631