MMsINC Database Search


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MMsINC code: MMs00054916

Type: Ionized
Formula: C₁₃H₁₄NO+

SMILES:

O(c1ccc(cc1)C[NH3+])c1ccccc1

InChI:

InChI=1/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8747 kcal/mol

Physical Properties
Molecular Weight: 200.261 g/mol	logS: -2.80812	SlogP: 2.4872	Reactive groups: 0

Topological Properties
Globularity: 0.0931787	Sterimol/B1: 2.72878	Sterimol/B2: 3.46277	Sterimol/B3: 4.07689
Sterimol/B4: 5.00001	Sterimol/L: 14.1358

Surface and Volume Properties
Accessible surface: 439.772	Positive charged surface: 294.452	Negative charged surface: 145.32	Volume: 211.875
Hydrophobic surface: 359.809	Hydrophilic surface: 79.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00054915
APOLLO-ZINC02574345