ACROSORGANICS-ZINC02040258

MMsINC code: MMs00012676

• Type: Neutral
• Formula: C₈H₁₂O₂
• SMILES: O=C1CCCCC1C(=O)C
• InChI: InChI=1/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=8.23797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.182 g/mol
• logS: -0.9666
• SlogP: 1.3347
• Reactive groups: 0

Topological Properties

• Globularity: 0.147238
• Sterimol/B1: 2.70874
• Sterimol/B2: 3.49087
• Sterimol/B3: 3.60438
• Sterimol/B4: 3.91622
• Sterimol/L: 10.2259

Surface and Volume Properties

• Accessible surface: 325.226
• Positive charged surface: 215.838
• Negative charged surface: 109.388
• Volume: 145.25
• Hydrophobic surface: 261.467
• Hydrophilic surface: 63.759

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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