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PUBCHEM-ZINC04657626

MMsINC code: MMs03148434

Type: Ionized
Formula: C₁₀H₁₃ClN+

SMILES:

Clc1ccccc1C[NH2+]C1CC1

InChI:

InChI=1/C10H12ClN/c11-10-4-2-1-3-8(10)7-12-9-5-6-9/h1-4,9,12H,5-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2229 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.674 g/mol	logS: -2.38766	SlogP: 1.8322	Reactive groups: 0

Topological Properties
Globularity: 0.0711408	Sterimol/B1: 2.83564	Sterimol/B2: 2.84715	Sterimol/B3: 3.2993
Sterimol/B4: 5.39549	Sterimol/L: 12.4036

Surface and Volume Properties
Accessible surface: 394.806	Positive charged surface: 232.075	Negative charged surface: 162.731	Volume: 185.875
Hydrophobic surface: 326.195	Hydrophilic surface: 68.611

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:

MMs03148433
PUBCHEM-ZINC04657626