MMsINC Database Search


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MMsINC code: MMs02849117

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(=O)C(N)c1ccccc1)CCC(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7686 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.01739	SlogP: 2.3712	Reactive groups: 0

Topological Properties
Globularity: 0.113546	Sterimol/B1: 2.21353	Sterimol/B2: 3.98472	Sterimol/B3: 5.124
Sterimol/B4: 5.1643	Sterimol/L: 13.6643

Surface and Volume Properties
Accessible surface: 482.085	Positive charged surface: 318.574	Negative charged surface: 163.511	Volume: 234.875
Hydrophobic surface: 359.015	Hydrophilic surface: 123.07

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

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Ions/Tautomers related molecules: no related molecules available.