MMsINC Database Search


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MMsINC code: MMs02222480

Type: Neutral
Formula: C₁₃H₁₁ClNO+

SMILES:

Clc1ccc[n+](c1)CC(=O)c1ccccc1

InChI:

InChI=1/C13H11ClNO/c14-12-7-4-8-15(9-12)10-13(16)11-5-2-1-3-6-11/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4432 kcal/mol

Physical Properties
Molecular Weight: 232.69 g/mol	logS: -2.8299	SlogP: 2.7768	Reactive groups: 0

Topological Properties
Globularity: 0.093328	Sterimol/B1: 3.58891	Sterimol/B2: 3.75145	Sterimol/B3: 3.86765
Sterimol/B4: 4.60497	Sterimol/L: 14.2144

Surface and Volume Properties
Accessible surface: 448.785	Positive charged surface: 230.479	Negative charged surface: 218.305	Volume: 218.375
Hydrophobic surface: 394.538	Hydrophilic surface: 54.247

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.