MMsINC Database Search


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MMsINC code: MMs03232194

Type: Neutral
Formula: C₁₁H₁₆NO₂+

SMILES:

O(C(C)(C)C)C(=O)C[n+]1ccccc1

InChI:

InChI=1/C11H16NO2/c1-11(2,3)14-10(13)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2884 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -1.38616	SlogP: 1.5822	Reactive groups: 1

Topological Properties
Globularity: 0.114894	Sterimol/B1: 2.22387	Sterimol/B2: 2.37618	Sterimol/B3: 4.47358
Sterimol/B4: 4.87304	Sterimol/L: 13.1419

Surface and Volume Properties
Accessible surface: 430.346	Positive charged surface: 300.494	Negative charged surface: 129.853	Volume: 203
Hydrophobic surface: 322.919	Hydrophilic surface: 107.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.