MMsINC Database Search


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MMsINC code: MMs02255396

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

O(C(=O)c1ccc[n+](c1)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2706 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -2.14599	SlogP: 2.0754	Reactive groups: 0

Topological Properties
Globularity: 0.0949269	Sterimol/B1: 2.73341	Sterimol/B2: 3.48248	Sterimol/B3: 4.31103
Sterimol/B4: 6.1404	Sterimol/L: 14.0056

Surface and Volume Properties
Accessible surface: 460.394	Positive charged surface: 316.425	Negative charged surface: 143.969	Volume: 233.75
Hydrophobic surface: 387.596	Hydrophilic surface: 72.798

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.