NCID-ZINC04879707

MMsINC code: MMs02412000

• Type: Neutral
• Formula: C₈H₁₀O₄
• SMILES: O=C1CCCC(=O)C1CC(O)=O
• InChI: InChI=1/C8H10O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h5H,1-4H2,(H,11,12)

Potential Energy
Epot(MMFF94)=0.575929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.164 g/mol
• logS: -0.00193
• SlogP: 0.3994
• Reactive groups: 0

Topological Properties

• Globularity: 0.106182
• Sterimol/B1: 2.55876
• Sterimol/B2: 3.35577
• Sterimol/B3: 3.50479
• Sterimol/B4: 4.51892
• Sterimol/L: 10.98

Surface and Volume Properties

• Accessible surface: 339.948
• Positive charged surface: 211.32
• Negative charged surface: 128.628
• Volume: 151.375
• Hydrophobic surface: 186.824
• Hydrophilic surface: 153.124

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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