MMsINC Database Search


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MMsINC code: MMs02670665

Type: Neutral
Formula: C₁₃H₁₄NO+

SMILES:

O(Cc1[n+](cccc1)C)c1ccccc1

InChI:

InChI=1/C13H14NO/c1-14-10-6-5-7-12(14)11-15-13-8-3-2-4-9-13/h2-10H,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4465 kcal/mol

Physical Properties
Molecular Weight: 200.261 g/mol	logS: -1.96756	SlogP: 2.7157	Reactive groups: 0

Topological Properties
Globularity: 0.0105542	Sterimol/B1: 2.00463	Sterimol/B2: 2.37649	Sterimol/B3: 2.51319
Sterimol/B4: 6.6741	Sterimol/L: 13.9531

Surface and Volume Properties
Accessible surface: 426.734	Positive charged surface: 285.479	Negative charged surface: 141.255	Volume: 209.5
Hydrophobic surface: 376.502	Hydrophilic surface: 50.232

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.