MMsINC Database Search


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MMsINC code: MMs00060036

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4345 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.63935	SlogP: 2.4711	Reactive groups: 0

Topological Properties
Globularity: 0.0256382	Sterimol/B1: 2.74337	Sterimol/B2: 2.97047	Sterimol/B3: 3.32594
Sterimol/B4: 5.7189	Sterimol/L: 16.0113

Surface and Volume Properties
Accessible surface: 487.128	Positive charged surface: 327.174	Negative charged surface: 159.954	Volume: 236.25
Hydrophobic surface: 376.87	Hydrophilic surface: 110.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.