NCID-ZINC01589766

MMsINC code: MMs02244951

• Type: Neutral
• Formula: C₇H₁₀O₄
• SMILES: OC(=O)C1(CCCC1)C(O)=O
• InChI: InChI=1/C7H10O4/c8-5(9)7(6(10)11)3-1-2-4-7/h1-4H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=7.52684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.153 g/mol
• logS: -0.79608
• SlogP: 0.716
• Reactive groups: 0

Topological Properties

• Globularity: 0.397462
• Sterimol/B1: 2.43775
• Sterimol/B2: 3.18329
• Sterimol/B3: 4.30312
• Sterimol/B4: 4.5542
• Sterimol/L: 8.69449

Surface and Volume Properties

• Accessible surface: 318.746
• Positive charged surface: 206.144
• Negative charged surface: 112.603
• Volume: 139.25
• Hydrophobic surface: 158.682
• Hydrophilic surface: 160.064

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