PUBCHEM-ZINC02847291

MMsINC code: MMs02936840

• Type: Neutral
• Formula: C₇H₁₀O₄
• SMILES: O(C(=O)CCC(O)=O)CC=C
• InChI: InChI=1/C7H10O4/c1-2-5-11-7(10)4-3-6(8)9/h2H,1,3-5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=-1.20256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.153 g/mol
• logS: -0.25462
• SlogP: 0.5804
• Reactive groups: 1

Topological Properties

• Globularity: 0.0334725
• Sterimol/B1: 2.097
• Sterimol/B2: 3.08061
• Sterimol/B3: 3.18537
• Sterimol/B4: 3.36226
• Sterimol/L: 14.0188

Surface and Volume Properties

• Accessible surface: 370.551
• Positive charged surface: 227.421
• Negative charged surface: 143.13
• Volume: 149.5
• Hydrophobic surface: 168.418
• Hydrophilic surface: 202.133

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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