ACROSORGANICS-ZINC00167136

MMsINC code: MMs00006408

• Type: Neutral
• Formula: C₆H₁₀O₄
• SMILES: OC(=O)CC(CC(O)=O)C
• InChI: InChI=1/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=5.02325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.142 g/mol
• logS: -0.06305
• SlogP: 0.5719
• Reactive groups: 0

Topological Properties

• Globularity: 0.101468
• Sterimol/B1: 2.04604
• Sterimol/B2: 2.56364
• Sterimol/B3: 3.27685
• Sterimol/B4: 4.62373
• Sterimol/L: 11.5185

Surface and Volume Properties

• Accessible surface: 320.244
• Positive charged surface: 203.784
• Negative charged surface: 116.46
• Volume: 131.375
• Hydrophobic surface: 119.629
• Hydrophilic surface: 200.615

Pharmacophoric Properties

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