ACROSORGANICS-ZINC00266073

MMsINC code: MMs00006589

• Type: Ionized
• Formula: C₇H₅O₃-
• SMILES: o1cccc1\C=C\C(=O)[O-]
• InChI: InChI=1/C7H6O3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/p-1/b4-3+

Potential Energy
Epot(MMFF94)=2.14727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.114 g/mol
• logS: -1.87212
• SlogP: 0.0427
• Reactive groups: 0

Topological Properties

• Globularity: 4.52728e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09824
• Sterimol/B3: 3.34868
• Sterimol/B4: 3.74203
• Sterimol/L: 11.1798

Surface and Volume Properties

• Accessible surface: 312.923
• Positive charged surface: 127.744
• Negative charged surface: 185.179
• Volume: 128.375
• Hydrophobic surface: 192.916
• Hydrophilic surface: 120.007

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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