MMsINC Database Search


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MMsINC code: MMs02658267

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

O(Cc1[n+](cccc1)C)c1cc(ccc1)C=O

InChI:

InChI=1/C14H14NO2/c1-15-8-3-2-6-13(15)11-17-14-7-4-5-12(9-14)10-16/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0283 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -1.97367	SlogP: 2.5282	Reactive groups: 1

Topological Properties
Globularity: 0.00855651	Sterimol/B1: 2.29027	Sterimol/B2: 2.3768	Sterimol/B3: 2.51319
Sterimol/B4: 6.7453	Sterimol/L: 14.9529

Surface and Volume Properties
Accessible surface: 459.915	Positive charged surface: 308.044	Negative charged surface: 151.871	Volume: 230.25
Hydrophobic surface: 346.534	Hydrophilic surface: 113.381

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.