ACROSORGANICS-ZINC00157594

MMsINC code: MMs00005736

• Type: Tautomer
• Formula: C₇H₈ClN
• SMILES: Clc1ccc(cc1)CN
• InChI: InChI=1/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

Potential Energy
Epot(MMFF94)=16.9004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.601 g/mol
• logS: -1.78409
• SlogP: 2.0651
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779756
• Sterimol/B1: 2.4408
• Sterimol/B2: 2.46034
• Sterimol/B3: 2.94639
• Sterimol/B4: 4.89142
• Sterimol/L: 10.9771

Surface and Volume Properties

• Accessible surface: 321.581
• Positive charged surface: 173.158
• Negative charged surface: 148.423
• Volume: 137.125
• Hydrophobic surface: 247.761
• Hydrophilic surface: 73.82

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