MMsINC Database Search


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MMsINC code: MMs03318504

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CCCC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C13H19NO2/c1-3-4-10-16-13(15)14-11(2)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.28518 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.97924	SlogP: 3.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0526747	Sterimol/B1: 3.23695	Sterimol/B2: 3.3928	Sterimol/B3: 3.58614
Sterimol/B4: 5.01705	Sterimol/L: 16.5748

Surface and Volume Properties
Accessible surface: 497.724	Positive charged surface: 334.97	Negative charged surface: 162.755	Volume: 237.125
Hydrophobic surface: 403.315	Hydrophilic surface: 94.409

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