NCID-ZINC01688156

MMsINC code: MMs02320750

• Type: Neutral
• Formula: C₉H₁₆O₄
• SMILES: O(C(=O)CCCCC(O)=O)CCC
• InChI: InChI=1/C9H16O4/c1-2-7-13-9(12)6-4-3-5-8(10)11/h2-7H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=0.615881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.223 g/mol
• logS: -0.69091
• SlogP: 1.5846
• Reactive groups: 1

Topological Properties

• Globularity: 0.0231438
• Sterimol/B1: 2.37493
• Sterimol/B2: 2.37589
• Sterimol/B3: 2.89174
• Sterimol/B4: 3.35338
• Sterimol/L: 16.7712

Surface and Volume Properties

• Accessible surface: 439.106
• Positive charged surface: 313.65
• Negative charged surface: 125.456
• Volume: 189.125
• Hydrophobic surface: 276.146
• Hydrophilic surface: 162.96

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