ACROSORGANICS-ZINC00130030

MMsINC code: MMs00004364

• Type: Neutral
• Formula: C₁₅H₁₁ClO₃
• SMILES: Clc1cc(C(=O)\C=C(/O)\c2ccccc2)c(O)cc1
• InChI: InChI=1/C15H11ClO3/c16-11-6-7-13(17)12(8-11)15(19)9-14(18)10-4-2-1-3-5-10/h1-9,17-18H/b14-9-

Potential Energy
Epot(MMFF94)=73.2101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.703 g/mol
• logS: -4.00993
• SlogP: 3.8274
• Reactive groups: 1

Topological Properties

• Globularity: 0.002995
• Sterimol/B1: 2.24589
• Sterimol/B2: 2.51681
• Sterimol/B3: 4.68264
• Sterimol/B4: 5.11627
• Sterimol/L: 14.6812

Surface and Volume Properties

• Accessible surface: 475.987
• Positive charged surface: 219.956
• Negative charged surface: 256.031
• Volume: 243.25
• Hydrophobic surface: 383.331
• Hydrophilic surface: 92.656

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