ENAMINE-ZINC02533933

MMsINC code: MMs01251672

• Type: Neutral
• Formula: C₈H₁₀Cl₂N+
• SMILES: Clc1c(cccc1Cl)C[NH2+]C
• InChI: InChI=1/C8H9Cl2N/c1-11-5-6-3-2-4-7(9)8(6)10/h2-4,11H,5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=21.3577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.081 g/mol
• logS: -2.56957
• SlogP: 1.953
• Reactive groups: 0

Topological Properties

• Globularity: 0.0653073
• Sterimol/B1: 2.40783
• Sterimol/B2: 3.26633
• Sterimol/B3: 3.82264
• Sterimol/B4: 4.70059
• Sterimol/L: 11.0931

Surface and Volume Properties

• Accessible surface: 371.825
• Positive charged surface: 208.712
• Negative charged surface: 163.114
• Volume: 173.875
• Hydrophobic surface: 316.159
• Hydrophilic surface: 55.666

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