ASINEX-ZINC04344082

MMsINC code: MMs00326378

• Type: Neutral
• Formula: C₇H₁₂O₄
• SMILES: O1CCCC1COCC(O)=O
• InChI: InChI=1/C7H12O4/c8-7(9)5-10-4-6-2-1-3-11-6/h6H,1-5H2,(H,8,9)/t6-/m1/s1

Potential Energy
Epot(MMFF94)=35.6083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.169 g/mol
• logS: -0.42404
• SlogP: 0.2666
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585264
• Sterimol/B1: 2.5927
• Sterimol/B2: 3.11315
• Sterimol/B3: 3.1677
• Sterimol/B4: 3.46056
• Sterimol/L: 12.6704

Surface and Volume Properties

• Accessible surface: 364.319
• Positive charged surface: 276.501
• Negative charged surface: 87.8175
• Volume: 151.25
• Hydrophobic surface: 242.586
• Hydrophilic surface: 121.733

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1