MMsINC Database Search


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MMsINC code: MMs02196867

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

Oc1ccc(cc1CCC(=O)NC)C(C)C

InChI:

InChI=1/C13H19NO2/c1-9(2)10-4-6-12(15)11(8-10)5-7-13(16)14-3/h4,6,8-9,15H,5,7H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1895 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.61681	SlogP: 2.19417	Reactive groups: 0

Topological Properties
Globularity: 0.0745473	Sterimol/B1: 2.47389	Sterimol/B2: 3.16195	Sterimol/B3: 4.33222
Sterimol/B4: 5.27412	Sterimol/L: 14.8725

Surface and Volume Properties
Accessible surface: 482.502	Positive charged surface: 354.3	Negative charged surface: 128.202	Volume: 234
Hydrophobic surface: 345.36	Hydrophilic surface: 137.142

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