ACROSORGANICS-ZINC01648296

MMsINC code: MMs00010227

• Type: Neutral
• Formula: C₈H₁₄O₄
• SMILES: O(C(=O)CCCCC(O)=O)CC
• InChI: InChI=1/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=0.600141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.196 g/mol
• logS: -0.48914
• SlogP: 1.1945
• Reactive groups: 1

Topological Properties

• Globularity: 0.0271262
• Sterimol/B1: 2.37492
• Sterimol/B2: 2.37572
• Sterimol/B3: 2.78445
• Sterimol/B4: 3.63422
• Sterimol/L: 15.5281

Surface and Volume Properties

• Accessible surface: 404.986
• Positive charged surface: 286.195
• Negative charged surface: 118.791
• Volume: 172.125
• Hydrophobic surface: 243.483
• Hydrophilic surface: 161.503

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