ACROSORGANICS-ZINC01577193

MMsINC code: MMs00009430

• Type: Neutral
• Formula: C₅H₈O
• SMILES: O=C\C(=C\C)\C
• InChI: InChI=1/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

Potential Energy
Epot(MMFF94)=12.5526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.118 g/mol
• logS: -0.46667
• SlogP: 1.1515
• Reactive groups: 1

Topological Properties

• Globularity: 0.0843688
• Sterimol/B1: 2.37564
• Sterimol/B2: 2.51251
• Sterimol/B3: 3.25814
• Sterimol/B4: 3.49811
• Sterimol/L: 8.80942

Surface and Volume Properties

• Accessible surface: 262.228
• Positive charged surface: 163.968
• Negative charged surface: 98.2599
• Volume: 97.875
• Hydrophobic surface: 182.149
• Hydrophilic surface: 80.079

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