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PUBCHEM-ZINC04657626

MMsINC code: MMs03148433

Type: Neutral
Formula: C₁₀H₁₂ClN

SMILES:

Clc1ccccc1CNC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3284 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.666 g/mol	logS: -2.41205	SlogP: 2.8584	Reactive groups: 0

Topological Properties
Globularity: 0.0765481	Sterimol/B1: 2.62103	Sterimol/B2: 3.00291	Sterimol/B3: 3.49678
Sterimol/B4: 5.67826	Sterimol/L: 12.1768

Surface and Volume Properties
Accessible surface: 394.6	Positive charged surface: 219.66	Negative charged surface: 174.94	Volume: 185.125
Hydrophobic surface: 336.99	Hydrophilic surface: 57.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03148434
PUBCHEM-ZINC04657626