ACDBLOCKS-ZINC04237591

MMsINC code: MMs00002485

• Type: Neutral
• Formula: C₈H₁₂O₂
• SMILES: OC(=O)C1C2C1CCCC2
• InChI: InChI=1/C8H12O2/c9-8(10)7-5-3-1-2-4-6(5)7/h5-7H,1-4H2,(H,9,10)/t5-,6+,7-

Potential Energy
Epot(MMFF94)=36.3937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.182 g/mol
• logS: -1.85408
• SlogP: 1.5072
• Reactive groups: 0

Topological Properties

• Globularity: 0.68551
• Sterimol/B1: 3.22791
• Sterimol/B2: 3.39928
• Sterimol/B3: 4.30982
• Sterimol/B4: 4.45562
• Sterimol/L: 8.04514

Surface and Volume Properties

• Accessible surface: 309.555
• Positive charged surface: 221.663
• Negative charged surface: 87.892
• Volume: 140.625
• Hydrophobic surface: 231.54
• Hydrophilic surface: 78.015

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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