PUBCHEM-ZINC06091664

MMsINC code: MMs03537697

• Type: Neutral
• Formula: C₇H₅ClO₃
• SMILES: Clc1cccc(O)c1C(O)=O
• InChI: InChI=1/C7H5ClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)

Potential Energy
Epot(MMFF94)=30.0076 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: 0.0640723
• Sterimol/B1: 2.60945
• Sterimol/B2: 3.11764
• Sterimol/B3: 4.07667
• Sterimol/B4: 4.83908
• Sterimol/L: 9.81221

Surface and Volume Properties

• Accessible surface: 323.978
• Positive charged surface: 141.365
• Negative charged surface: 182.613
• Volume: 139
• Hydrophobic surface: 193.469
• Hydrophilic surface: 130.509

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