ACROSORGANICS-ZINC00120430

MMsINC code: MMs00004271

• Type: Ionized
• Formula: C₈H₇O₃-
• SMILES: O(C)c1cc(ccc1)C(=O)[O-]
• InChI: InChI=1/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=34.5581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.141 g/mol
• logS: -1.66511
• SlogP: 0.0587
• Reactive groups: 0

Topological Properties

• Globularity: 0.0161431
• Sterimol/B1: 2.38887
• Sterimol/B2: 2.38903
• Sterimol/B3: 3.56827
• Sterimol/B4: 4.88384
• Sterimol/L: 11.2492

Surface and Volume Properties

• Accessible surface: 328.393
• Positive charged surface: 183.3
• Negative charged surface: 145.094
• Volume: 140.625
• Hydrophobic surface: 229.723
• Hydrophilic surface: 98.67

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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