MMsINC Database Search


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MMsINC code: MMs02375656

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OCCC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C11H15NO2/c1-8-3-4-10(7-9(8)2)12-11(14)5-6-13/h3-4,7,13H,5-6H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0105 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.21419	SlogP: 1.62434	Reactive groups: 0

Topological Properties
Globularity: 0.0282	Sterimol/B1: 2.81357	Sterimol/B2: 2.85417	Sterimol/B3: 2.90823
Sterimol/B4: 5.20858	Sterimol/L: 14.1047

Surface and Volume Properties
Accessible surface: 426.558	Positive charged surface: 288.554	Negative charged surface: 138.004	Volume: 198
Hydrophobic surface: 329.994	Hydrophilic surface: 96.564

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.