MMsINC Database Search


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MMsINC code: MMs03380704

Type: Ionized
Formula: C₁₃H₁₃ClN+

SMILES:

Clc1ccccc1-c1cc(ccc1)C[NH3+]

InChI:

InChI=1/C13H12ClN/c14-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-15/h1-8H,9,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7082 kcal/mol

Physical Properties
Molecular Weight: 218.707 g/mol	logS: -4.18608	SlogP: 3.0153	Reactive groups: 0

Topological Properties
Globularity: 0.0972007	Sterimol/B1: 2.3668	Sterimol/B2: 4.1625	Sterimol/B3: 4.41503
Sterimol/B4: 4.8853	Sterimol/L: 12.4899

Surface and Volume Properties
Accessible surface: 434.088	Positive charged surface: 262.066	Negative charged surface: 170.378	Volume: 219.375
Hydrophobic surface: 359.562	Hydrophilic surface: 74.526

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

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Parent related molecule:

MMs03380703
PUBCHEM-ZINC05768163