ACROSORGANICS-ZINC00158555

MMsINC code: MMs00005818

• Type: Ionized
• Formula: C₅H₃O₃-
• SMILES: o1cccc1C(=O)[O-]
• InChI: InChI=1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=18.8659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.076 g/mol
• logS: -1.3663
• SlogP: -0.3569
• Reactive groups: 0

Topological Properties

• Globularity: 1.63724e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09759
• Sterimol/B3: 2.92453
• Sterimol/B4: 3.71634
• Sterimol/L: 8.37033

Surface and Volume Properties

• Accessible surface: 256.391
• Positive charged surface: 86.9486
• Negative charged surface: 169.442
• Volume: 93.625
• Hydrophobic surface: 148.559
• Hydrophilic surface: 107.832

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