ACROSORGANICS-ZINC01747135

MMsINC code: MMs00011814

• Type: Neutral
• Formula: C₇H₁₀O₅
• SMILES: OC(=O)CCC(=O)CCC(O)=O
• InChI: InChI=1/C7H10O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)

Potential Energy
Epot(MMFF94)=-10.958 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.152 g/mol
• logS: 0.55875
• SlogP: 0.2851
• Reactive groups: 1

Topological Properties

• Globularity: 0.029074
• Sterimol/B1: 2.37489
• Sterimol/B2: 2.37578
• Sterimol/B3: 2.71343
• Sterimol/B4: 3.70798
• Sterimol/L: 14.1067

Surface and Volume Properties

• Accessible surface: 365.632
• Positive charged surface: 232.701
• Negative charged surface: 132.932
• Volume: 153.875
• Hydrophobic surface: 141.976
• Hydrophilic surface: 223.656

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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