MMsINC Database Search


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MMsINC code: MMs00809744

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O1CCOc2c1cc(NC(=O)C(CCCC)CC)cc2

InChI:

InChI=1/C16H23NO3/c1-3-5-6-12(4-2)16(18)17-13-7-8-14-15(11-13)20-10-9-19-14/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6273 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -4.30835	SlogP: 3.6127	Reactive groups: 0

Topological Properties
Globularity: 0.068797	Sterimol/B1: 2.06289	Sterimol/B2: 2.89734	Sterimol/B3: 4.58341
Sterimol/B4: 9.01128	Sterimol/L: 15.6065

Surface and Volume Properties
Accessible surface: 556.474	Positive charged surface: 415.413	Negative charged surface: 141.061	Volume: 284.625
Hydrophobic surface: 464.834	Hydrophilic surface: 91.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.