NCID-ZINC01759628

MMsINC code: MMs02366580

• Type: Neutral
• Formula: C₇H₁₄O₃
• SMILES: O(C(CCC)CC(O)=O)C
• InChI: InChI=1/C7H14O3/c1-3-4-6(10-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=11.8357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -0.65514
• SlogP: 1.2762
• Reactive groups: 0

Topological Properties

• Globularity: 0.161247
• Sterimol/B1: 2.9061
• Sterimol/B2: 3.41262
• Sterimol/B3: 3.67559
• Sterimol/B4: 5.03399
• Sterimol/L: 10.2892

Surface and Volume Properties

• Accessible surface: 353.867
• Positive charged surface: 271.854
• Negative charged surface: 82.0124
• Volume: 151.625
• Hydrophobic surface: 241.721
• Hydrophilic surface: 112.146

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1