PUBCHEM-ZINC06385338

MMsINC code: MMs03699579

• Type: Ionized
• Formula: C₉H₁₂Cl₂N+
• SMILES: Clc1cc(ccc1Cl)C[NH2+]CC
• InChI: InChI=1/C9H11Cl2N/c1-2-12-6-7-3-4-8(10)9(11)5-7/h3-5,12H,2,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=21.6429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 205.108 g/mol
• logS: -2.89678
• SlogP: 2.3431
• Reactive groups: 0

Topological Properties

• Globularity: 0.0954076
• Sterimol/B1: 2.2435
• Sterimol/B2: 3.76289
• Sterimol/B3: 4.04637
• Sterimol/B4: 4.65885
• Sterimol/L: 13.5341

Surface and Volume Properties

• Accessible surface: 410.91
• Positive charged surface: 218.762
• Negative charged surface: 192.149
• Volume: 192
• Hydrophobic surface: 353.803
• Hydrophilic surface: 57.107

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