PUBCHEM-ZINC01529912

MMsINC code: MMs02813151

• Type: Neutral
• Formula: C₆H₈O₅
• SMILES: OC1C(O)=C(O)C(=O)CC1O
• InChI: InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,7,9-11H,1H2/t2-,4+/m1/s1

Potential Energy
Epot(MMFF94)=34.0288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.125 g/mol
• logS: 0.59845
• SlogP: -0.9914
• Reactive groups: 1

Topological Properties

• Globularity: 0.108849
• Sterimol/B1: 2.56894
• Sterimol/B2: 3.10337
• Sterimol/B3: 3.17932
• Sterimol/B4: 5.7541
• Sterimol/L: 9.14405

Surface and Volume Properties

• Accessible surface: 307.839
• Positive charged surface: 191.651
• Negative charged surface: 116.188
• Volume: 127.125
• Hydrophobic surface: 94.3993
• Hydrophilic surface: 213.4397

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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