NCID-ZINC04683160

MMsINC code: MMs02392812

• 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)=23.3553 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: 0.00385155
• Sterimol/B1: 2.097
• Sterimol/B2: 2.22504
• Sterimol/B3: 2.62161
• Sterimol/B4: 3.81768
• Sterimol/L: 9.33725

Surface and Volume Properties

• Accessible surface: 265.704
• Positive charged surface: 137.367
• Negative charged surface: 128.337
• Volume: 99.25
• Hydrophobic surface: 135.169
• Hydrophilic surface: 130.535

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