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MMsINC code: MMs00001569

Type: Neutral
Formula: C₁₁H₁₄Cl₂N+

SMILES:

Clc1c(cccc1Cl)C1[NH2+]CCCC1

InChI:

InChI=1/C11H13Cl2N/c12-9-5-3-4-8(11(9)13)10-6-1-2-7-14-10/h3-5,10,14H,1-2,6-7H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8363 kcal/mol

Physical Properties
Molecular Weight: 231.146 g/mol	logS: -3.32372	SlogP: 2.8773	Reactive groups: 0

Topological Properties
Globularity: 0.0885265	Sterimol/B1: 2.42695	Sterimol/B2: 2.46894	Sterimol/B3: 3.54686
Sterimol/B4: 5.98256	Sterimol/L: 12.2658

Surface and Volume Properties
Accessible surface: 416.096	Positive charged surface: 236.721	Negative charged surface: 179.375	Volume: 213.5
Hydrophobic surface: 386.728	Hydrophilic surface: 29.368

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

MMs00001570
ACDBLOCKS-ZINC03734595