NCID-ZINC01619052

MMsINC code: MMs02267661

• Type: Neutral
• Formula: C₇H₁₂O₄
• SMILES: O1CCOC1CCCC(O)=O
• InChI: InChI=1/C7H12O4/c8-6(9)2-1-3-7-10-4-5-11-7/h7H,1-5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=11.4414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.169 g/mol
• logS: -0.18669
• SlogP: 0.6142
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587296
• Sterimol/B1: 2.27573
• Sterimol/B2: 2.41657
• Sterimol/B3: 3.24214
• Sterimol/B4: 4.23972
• Sterimol/L: 12.6779

Surface and Volume Properties

• Accessible surface: 359.248
• Positive charged surface: 276.936
• Negative charged surface: 82.3117
• Volume: 149.25
• Hydrophobic surface: 237.302
• Hydrophilic surface: 121.946

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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