ACROSORGANICS-ZINC00896325

MMsINC code: MMs00008197

• Type: Neutral
• Formula: C₇H₅ClO
• SMILES: Clc1ccc(cc1)C=O
• InChI: InChI=1/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H

Potential Energy
Epot(MMFF94)=24.2992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.569 g/mol
• logS: -2.12528
• SlogP: 2.1525
• Reactive groups: 1

Topological Properties

• Globularity: 3.21299e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09886
• Sterimol/B3: 2.43075
• Sterimol/B4: 4.86222
• Sterimol/L: 10.3908

Surface and Volume Properties

• Accessible surface: 300.923
• Positive charged surface: 131.89
• Negative charged surface: 169.033
• Volume: 128.875
• Hydrophobic surface: 239.583
• Hydrophilic surface: 61.34

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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