ACROSORGANICS-ZINC01699959

MMsINC code: MMs00011341

• Type: Neutral
• Formula: C₇H₁₂O₄
• SMILES: O(C(=O)CCCCC(O)=O)C
• InChI: InChI=1/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=2.78703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.169 g/mol
• logS: -0.16193
• SlogP: 0.8044
• Reactive groups: 1

Topological Properties

• Globularity: 0.0326328
• Sterimol/B1: 2.37545
• Sterimol/B2: 2.37555
• Sterimol/B3: 2.88322
• Sterimol/B4: 3.17831
• Sterimol/L: 14.26

Surface and Volume Properties

• Accessible surface: 373.959
• Positive charged surface: 275.155
• Negative charged surface: 98.8035
• Volume: 152.5
• Hydrophobic surface: 229.692
• Hydrophilic surface: 144.267

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