ACROSORGANICS-ZINC00406915

MMsINC code: MMs00007811

• Type: Neutral
• Formula: C₇H₅ClO₃
• SMILES: Clc1cc(O)c(cc1)C(O)=O
• InChI: InChI=1/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)

Potential Energy
Epot(MMFF94)=30.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.567 g/mol
• logS: -1.72662
• SlogP: 1.7438
• Reactive groups: 0

Topological Properties

• Globularity: 0.00853312
• Sterimol/B1: 2.097
• Sterimol/B2: 2.26995
• Sterimol/B3: 2.44943
• Sterimol/B4: 5.49095
• Sterimol/L: 11.0296

Surface and Volume Properties

• Accessible surface: 323.367
• Positive charged surface: 148.209
• Negative charged surface: 175.158
• Volume: 139
• Hydrophobic surface: 190.647
• Hydrophilic surface: 132.72

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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