MMsINC Database Search


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MMsINC code: MMs00167379

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O1CCN(CC1)C(=O)COc1cc(ccc1C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7247 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -3.45815	SlogP: 2.35602	Reactive groups: 0

Topological Properties
Globularity: 0.0603944	Sterimol/B1: 1.969	Sterimol/B2: 3.53436	Sterimol/B3: 3.70122
Sterimol/B4: 8.78968	Sterimol/L: 14.135

Surface and Volume Properties
Accessible surface: 545.478	Positive charged surface: 401.463	Negative charged surface: 144.015	Volume: 285.875
Hydrophobic surface: 456.608	Hydrophilic surface: 88.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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.