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PUBCHEM-ZINC02029496

MMsINC code: MMs02858603

Type: Ionized
Formula: C₉H₁₁ClN+

SMILES:

Clc1ccc(cc1)C1C[NH2+]C1

InChI:

InChI=1/C9H10ClN/c10-9-3-1-7(2-4-9)8-5-11-6-8/h1-4,8,11H,5-6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4861 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.647 g/mol	logS: -1.92015	SlogP: 1.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0982284	Sterimol/B1: 2.52358	Sterimol/B2: 3.36838	Sterimol/B3: 3.36942
Sterimol/B4: 5.13826	Sterimol/L: 12.0042

Surface and Volume Properties
Accessible surface: 366.291	Positive charged surface: 147.642	Negative charged surface: 135.18	Volume: 169
Hydrophobic surface: 292.421	Hydrophilic surface: 73.87

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:

MMs02858602
PUBCHEM-ZINC02029496