ACROSORGANICS-ZINC01529489

MMsINC code: MMs00008860

• Type: Neutral
• Formula: C₇H₁₂O₄
• SMILES: OC(=O)CCCCCC(O)=O
• InChI: InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=-8.62261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.169 g/mol
• logS: -0.26482
• SlogP: 1.1061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368598
• Sterimol/B1: 2.1145
• Sterimol/B2: 2.37502
• Sterimol/B3: 2.37604
• Sterimol/B4: 3.81996
• Sterimol/L: 14.0281

Surface and Volume Properties

• Accessible surface: 363.987
• Positive charged surface: 244.34
• Negative charged surface: 119.646
• Volume: 153.375
• Hydrophobic surface: 167.103
• Hydrophilic surface: 196.884

Pharmacophoric Properties

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