ACROSORGANICS-ZINC00896834

MMsINC code: MMs00008215

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

Potential Energy
Epot(MMFF94)=13.0558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 84.118 g/mol
• logS: -0.78012
• SlogP: 1.1515
• Reactive groups: 1

Topological Properties

• Globularity: 0.085592
• Sterimol/B1: 2.0131
• Sterimol/B2: 2.37577
• Sterimol/B3: 2.51231
• Sterimol/B4: 4.88607
• Sterimol/L: 8.63009

Surface and Volume Properties

• Accessible surface: 263.722
• Positive charged surface: 159.411
• Negative charged surface: 104.31
• Volume: 97.625
• Hydrophobic surface: 192.614
• Hydrophilic surface: 71.108

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