FRINTON-ZINC02530713

MMsINC code: MMs01728018

• Type: Neutral
• Formula: C₇H₅ClO₃
• SMILES: Clc1ccc(cc1O)C(O)=O
• InChI: InChI=1/C7H5ClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)

Potential Energy
Epot(MMFF94)=29.3225 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: 0.00747904
• Sterimol/B1: 2.097
• Sterimol/B2: 2.26175
• Sterimol/B3: 2.91972
• Sterimol/B4: 4.84859
• Sterimol/L: 10.975

Surface and Volume Properties

• Accessible surface: 324.142
• Positive charged surface: 147.289
• Negative charged surface: 176.853
• Volume: 139
• Hydrophobic surface: 184.02
• Hydrophilic surface: 140.122

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