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MMsINC code: MMs01251146

Type: Ionized
Formula: C₁₁H₁₅ClNO+

SMILES:

ClCC[NH2+]CCC(=O)c1ccccc1

InChI:

InChI=1/C11H14ClNO/c12-7-9-13-8-6-11(14)10-4-2-1-3-5-10/h1-5,13H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0104 kcal/mol

Physical Properties
Molecular Weight: 212.7 g/mol	logS: -2.07954	SlogP: 1.0616	Reactive groups: 1

Topological Properties
Globularity: 0.0200959	Sterimol/B1: 2.38107	Sterimol/B2: 2.38109	Sterimol/B3: 3.46149
Sterimol/B4: 4.42275	Sterimol/L: 16.2516

Surface and Volume Properties
Accessible surface: 451.327	Positive charged surface: 265.911	Negative charged surface: 185.416	Volume: 214.125
Hydrophobic surface: 314.127	Hydrophilic surface: 137.2

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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Parent related molecule:

MMs01251145
ENAMINE-ZINC02451950