MMsINC Database Search


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MMsINC code: MMs00140834

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O1CCC(CC1)(C(=O)NC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H23NO3/c1-12(2)17-15(18)16(8-10-20-11-9-16)13-4-6-14(19-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3689 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.74142	SlogP: 2.268	Reactive groups: 0

Topological Properties
Globularity: 0.176109	Sterimol/B1: 3.89693	Sterimol/B2: 3.90626	Sterimol/B3: 4.21214
Sterimol/B4: 7.2048	Sterimol/L: 14.1192

Surface and Volume Properties
Accessible surface: 509.339	Positive charged surface: 382.972	Negative charged surface: 126.367	Volume: 281.75
Hydrophobic surface: 430.183	Hydrophilic surface: 79.156

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.