ACROSORGANICS-ZINC01587590

MMsINC code: MMs00009602

• Type: Neutral
• Formula: C₇H₁₂O₄
• SMILES: OC(=O)C(CCCC)C(O)=O
• InChI: InChI=1/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=-3.68469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.169 g/mol
• logS: -1.21157
• SlogP: 0.962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767227
• Sterimol/B1: 2.76775
• Sterimol/B2: 3.03912
• Sterimol/B3: 3.89759
• Sterimol/B4: 4.0221
• Sterimol/L: 11.8174

Surface and Volume Properties

• Accessible surface: 352.914
• Positive charged surface: 239.004
• Negative charged surface: 113.91
• Volume: 151.25
• Hydrophobic surface: 159.471
• Hydrophilic surface: 193.443

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