MMsINC Database Search


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MMsINC code: MMs03360736

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C(C)(C)C)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8698 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -2.65093	SlogP: 2.75377	Reactive groups: 0

Topological Properties
Globularity: 0.0651516	Sterimol/B1: 2.11946	Sterimol/B2: 2.37685	Sterimol/B3: 4.25676
Sterimol/B4: 4.87236	Sterimol/L: 15.7744

Surface and Volume Properties
Accessible surface: 488.812	Positive charged surface: 319.511	Negative charged surface: 169.301	Volume: 236.75
Hydrophobic surface: 385.274	Hydrophilic surface: 103.538

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