MMsINC Database Search


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MMsINC code: MMs00715367

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCCC(C)C

InChI:

InChI=1/C16H23NO3/c1-12(2)9-10-17-16(18)8-6-13-5-7-14(19-3)15(11-13)20-4/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.563 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -3.69701	SlogP: 2.8793	Reactive groups: 0

Topological Properties
Globularity: 0.0158545	Sterimol/B1: 2.38621	Sterimol/B2: 3.57526	Sterimol/B3: 3.72854
Sterimol/B4: 5.96808	Sterimol/L: 18.5616

Surface and Volume Properties
Accessible surface: 576.649	Positive charged surface: 424.287	Negative charged surface: 152.363	Volume: 289.875
Hydrophobic surface: 466.369	Hydrophilic surface: 110.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.