MMsINC Database Search


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MMsINC code: MMs03147705

Type: Neutral
Formula: C₁₃H₁₈NO₂+

SMILES:

O=C(C)c1ccc[n+](c1)CC(=O)C(C)(C)C

InChI:

InChI=1/C13H18NO2/c1-10(15)11-6-5-7-14(8-11)9-12(16)13(2,3)4/h5-8H,9H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7494 kcal/mol

Physical Properties
Molecular Weight: 220.292 g/mol	logS: -1.25265	SlogP: 2.0583	Reactive groups: 1

Topological Properties
Globularity: 0.0836867	Sterimol/B1: 3.09225	Sterimol/B2: 3.45549	Sterimol/B3: 3.45888
Sterimol/B4: 5.69763	Sterimol/L: 13.5423

Surface and Volume Properties
Accessible surface: 452.944	Positive charged surface: 300.447	Negative charged surface: 152.497	Volume: 231.125
Hydrophobic surface: 314.757	Hydrophilic surface: 138.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.