MMsINC Database Search


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MMsINC code: MMs00053477

Type: Neutral
Formula: C₁₄H₁₄NO₂+

SMILES:

O(C(=O)c1cc[n+](cc1)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5663 kcal/mol

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

Topological Properties
Globularity: 0.109138	Sterimol/B1: 2.97246	Sterimol/B2: 3.41665	Sterimol/B3: 4.69302
Sterimol/B4: 4.6982	Sterimol/L: 14.3289

Surface and Volume Properties
Accessible surface: 465.484	Positive charged surface: 319.147	Negative charged surface: 146.337	Volume: 230.125
Hydrophobic surface: 391.29	Hydrophilic surface: 74.194

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.