MMsINC Database Search


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MMsINC code: MMs03285480

Type: Neutral
Formula: C₁₃H₁₄NO+

SMILES:

OCC[n+]1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C13H14NO/c15-11-10-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0377 kcal/mol

Physical Properties
Molecular Weight: 200.261 g/mol	logS: -2.2202	SlogP: 1.8998	Reactive groups: 0

Topological Properties
Globularity: 0.0323182	Sterimol/B1: 2.45001	Sterimol/B2: 2.99967	Sterimol/B3: 3.63198
Sterimol/B4: 3.63277	Sterimol/L: 14.8459

Surface and Volume Properties
Accessible surface: 431.175	Positive charged surface: 276.859	Negative charged surface: 143.244	Volume: 210.5
Hydrophobic surface: 341.953	Hydrophilic surface: 89.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.