ACROSORGANICS-ZINC00404329

MMsINC code: MMs00007694

• Type: Neutral
• Formula: C₆H₅ClO
• SMILES: Clc1cc(O)ccc1
• InChI: InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H

Potential Energy
Epot(MMFF94)=16.3303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.558 g/mol
• logS: -1.75722
• SlogP: 2.0456
• Reactive groups: 0

Topological Properties

• Globularity: 0.0148251
• Sterimol/B1: 2.14444
• Sterimol/B2: 2.25223
• Sterimol/B3: 2.50245
• Sterimol/B4: 5.71875
• Sterimol/L: 8.53838

Surface and Volume Properties

• Accessible surface: 286.644
• Positive charged surface: 124.585
• Negative charged surface: 162.059
• Volume: 114.875
• Hydrophobic surface: 234.715
• Hydrophilic surface: 51.929

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