ACROSORGANICS-ZINC01532519

MMsINC code: MMs00009018

• Type: Ionized
• Formula: C₅H₄O₅-2
• SMILES: O=C(CCC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=40.9132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.082 g/mol
• logS: -0.19831
• SlogP: -3.1645
• Reactive groups: 0

Topological Properties

• Globularity: 0.0516147
• Sterimol/B1: 2.37378
• Sterimol/B2: 2.37505
• Sterimol/B3: 3.01535
• Sterimol/B4: 3.82444
• Sterimol/L: 10.8948

Surface and Volume Properties

• Accessible surface: 291.01
• Positive charged surface: 118.207
• Negative charged surface: 172.803
• Volume: 111.625
• Hydrophobic surface: 64.3172
• Hydrophilic surface: 226.6928

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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