MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02616715

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(C)(C)C)C(=O)NC(C(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C20H23NO3/c1-20(2,3)24-19(23)21-17(14-15-10-6-4-7-11-15)18(22)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9899 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.75018	SlogP: 4.00527	Reactive groups: 0

Topological Properties
Globularity: 0.0992469	Sterimol/B1: 2.01878	Sterimol/B2: 3.24683	Sterimol/B3: 5.60106
Sterimol/B4: 7.15662	Sterimol/L: 15.6816

Surface and Volume Properties
Accessible surface: 566.19	Positive charged surface: 337.284	Negative charged surface: 228.906	Volume: 329.875
Hydrophobic surface: 460.818	Hydrophilic surface: 105.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.