NCID-ZINC04552331

MMsINC code: MMs02391167

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: O=C(C(C=O)C)C
• InChI: InChI=1/C5H8O2/c1-4(3-6)5(2)7/h3-4H,1-2H3/t4-/m1/s1

Potential Energy
Epot(MMFF94)=4.87353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.04549
• SlogP: 0.4104
• Reactive groups: 1

Topological Properties

• Globularity: 0.231216
• Sterimol/B1: 2.18889
• Sterimol/B2: 2.9701
• Sterimol/B3: 3.04624
• Sterimol/B4: 4.69891
• Sterimol/L: 8.0503

Surface and Volume Properties

• Accessible surface: 273.414
• Positive charged surface: 164.224
• Negative charged surface: 109.19
• Volume: 103.125
• Hydrophobic surface: 162.501
• Hydrophilic surface: 110.913

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1