PUBCHEM-ZINC05157329

MMsINC code: MMs03213782

• Type: Neutral
• Formula: C₅H₆O₅
• SMILES: O1CC1(CC(O)=O)C(O)=O
• InChI: InChI=1/C5H6O5/c6-3(7)1-5(2-10-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=1.87815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.098 g/mol
• logS: 0.24438
• SlogP: -0.6853
• Reactive groups: 1

Topological Properties

• Globularity: 0.259759
• Sterimol/B1: 2.04455
• Sterimol/B2: 3.1374
• Sterimol/B3: 3.20969
• Sterimol/B4: 5.43547
• Sterimol/L: 8.64019

Surface and Volume Properties

• Accessible surface: 297.779
• Positive charged surface: 155.717
• Negative charged surface: 142.062
• Volume: 117.25
• Hydrophobic surface: 96.0854
• Hydrophilic surface: 201.6936

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1