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PUBCHEM-ZINC03705637

MMsINC code: MMs03051403

Type: Neutral
Formula: C₉H₁₂ClN

SMILES:

Clc1ccc(cc1C)C(N)C

InChI:

InChI=1/C9H12ClN/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5,7H,11H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6002 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.655 g/mol	logS: -2.27177	SlogP: 2.76362	Reactive groups: 0

Topological Properties
Globularity: 0.100924	Sterimol/B1: 2.33905	Sterimol/B2: 3.12119	Sterimol/B3: 3.20383
Sterimol/B4: 5.61462	Sterimol/L: 10.6618

Surface and Volume Properties
Accessible surface: 367.351	Positive charged surface: 202.373	Negative charged surface: 164.978	Volume: 171.125
Hydrophobic surface: 291.083	Hydrophilic surface: 76.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03051404
PUBCHEM-ZINC03705637