ACROSORGANICS-ZINC01586526

MMsINC code: MMs00009553

• Type: Neutral
• Formula: C₄H₆O
• SMILES: O=CC(C)=C
• InChI: InChI=1/C4H6O/c1-4(2)3-5/h3H,1H2,2H3

Potential Energy
Epot(MMFF94)=8.38643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 70.091 g/mol
• logS: -0.13627
• SlogP: 0.7614
• Reactive groups: 1

Topological Properties

• Globularity: 0.0797069
• Sterimol/B1: 2.0977
• Sterimol/B2: 2.51208
• Sterimol/B3: 3.70676
• Sterimol/B4: 3.85114
• Sterimol/L: 6.99647

Surface and Volume Properties

• Accessible surface: 235.379
• Positive charged surface: 138.361
• Negative charged surface: 97.0185
• Volume: 81.375
• Hydrophobic surface: 135.446
• Hydrophilic surface: 99.933

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