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PUBCHEM-ZINC06855935

MMsINC code: MMs03875917

Type: Ionized
Formula: C₁₀H₁₃ClN+

SMILES:

Clc1ccccc1C[NH2+]CC=C

InChI:

InChI=1/C10H12ClN/c1-2-7-12-8-9-5-3-4-6-10(9)11/h2-6,12H,1,7-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0446 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 182.674 g/mol	logS: -2.33151	SlogP: 1.8558	Reactive groups: 0

Topological Properties
Globularity: 0.076366	Sterimol/B1: 2.62946	Sterimol/B2: 3.57269	Sterimol/B3: 3.81867
Sterimol/B4: 4.57791	Sterimol/L: 12.8831

Surface and Volume Properties
Accessible surface: 404.127	Positive charged surface: 232.192	Negative charged surface: 171.935	Volume: 189
Hydrophobic surface: 325.986	Hydrophilic surface: 78.141

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:

MMs03875916
PUBCHEM-ZINC06855935