ACROSORGANICS-ZINC02035915

MMsINC code: MMs00012568

• Type: Neutral
• Formula: C₆H₈O
• SMILES: O=C1C=C(CC1)C
• InChI: InChI=1/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

Potential Energy
Epot(MMFF94)=6.72647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 96.129 g/mol
• logS: -0.67079
• SlogP: 1.2956
• Reactive groups: 1

Topological Properties

• Globularity: 0.106444
• Sterimol/B1: 2.38247
• Sterimol/B2: 2.38407
• Sterimol/B3: 3.15975
• Sterimol/B4: 3.70721
• Sterimol/L: 8.18854

Surface and Volume Properties

• Accessible surface: 272.436
• Positive charged surface: 165.098
• Negative charged surface: 107.338
• Volume: 105.25
• Hydrophobic surface: 214.83
• Hydrophilic surface: 57.606

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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