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APOLLO-ZINC01718309

MMsINC code: MMs00049887

Type: Tautomer
Formula: C₉H₁₃ClN+

SMILES:

ClCC[NH2+]Cc1ccccc1

InChI:

InChI=1/C9H12ClN/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5517 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.663 g/mol	logS: -1.86627	SlogP: 1.2552	Reactive groups: 1

Topological Properties
Globularity: 0.0915848	Sterimol/B1: 2.4531	Sterimol/B2: 3.6405	Sterimol/B3: 3.6486
Sterimol/B4: 3.65195	Sterimol/L: 13.603

Surface and Volume Properties
Accessible surface: 392.359	Positive charged surface: 233.475	Negative charged surface: 158.884	Volume: 177.625
Hydrophobic surface: 287.19	Hydrophilic surface: 105.169

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:

MMs00049886
APOLLO-ZINC01718309