APOLLO-ZINC00160567

MMsINC code: MMs00045868

• Type: Neutral
• Formula: C₈H₇ClO₂
• SMILES: Clc1cc(C)c(cc1)C(O)=O
• InChI: InChI=1/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=35.3115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.595 g/mol
• logS: -2.56249
• SlogP: 2.34662
• Reactive groups: 0

Topological Properties

• Globularity: 0.023282
• Sterimol/B1: 2.10318
• Sterimol/B2: 2.31621
• Sterimol/B3: 2.50616
• Sterimol/B4: 6.10991
• Sterimol/L: 10.8474

Surface and Volume Properties

• Accessible surface: 333.573
• Positive charged surface: 155.773
• Negative charged surface: 177.8
• Volume: 148.375
• Hydrophobic surface: 248.059
• Hydrophilic surface: 85.514

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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