NCID-ZINC01747122

MMsINC code: MMs02361065

• Type: Neutral
• Formula: C₅H₆O₂
• SMILES: OC(=O)\C=C\C=C
• InChI: InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+

Potential Energy
Epot(MMFF94)=0.927391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.101 g/mol
• logS: -1.21533
• SlogP: 0.8132
• Reactive groups: 0

Topological Properties

• Globularity: 1.98311e-07
• Sterimol/B1: 2.09715
• Sterimol/B2: 2.09717
• Sterimol/B3: 2.93335
• Sterimol/B4: 3.27059
• Sterimol/L: 10.5116

Surface and Volume Properties

• Accessible surface: 275.358
• Positive charged surface: 135.701
• Negative charged surface: 139.657
• Volume: 98.875
• Hydrophobic surface: 133.498
• Hydrophilic surface: 141.86

Pharmacophoric Properties

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