PUBCHEM-ZINC01888877

MMsINC code: MMs02828764

• Type: Neutral
• Formula: C₈H₁₂O₄
• SMILES: O(C(=O)CCC(=O)CC(=O)C)C
• InChI: InChI=1/C8H12O4/c1-6(9)5-7(10)3-4-8(11)12-2/h3-5H2,1-2H3

Potential Energy
Epot(MMFF94)=20.881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.18 g/mol
• logS: -0.31453
• SlogP: 0.4878
• Reactive groups: 1

Topological Properties

• Globularity: 0.0263695
• Sterimol/B1: 2.37516
• Sterimol/B2: 2.37552
• Sterimol/B3: 2.88185
• Sterimol/B4: 3.5004
• Sterimol/L: 14.3659

Surface and Volume Properties

• Accessible surface: 390.008
• Positive charged surface: 278.833
• Negative charged surface: 111.175
• Volume: 166
• Hydrophobic surface: 281.891
• Hydrophilic surface: 108.117

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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