ACROSORGANICS-ZINC02034206

MMsINC code: MMs00012505

• Type: Neutral
• Formula: C₅H₆O₂
• SMILES: OC(=O)CCC#C
• InChI: InChI=1/C5H6O2/c1-2-3-4-5(6)7/h1H,3-4H2,(H,6,7)

Potential Energy
Epot(MMFF94)=-5.5613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.101 g/mol
• logS: -0.26887
• SlogP: 0.484408
• Reactive groups: 0

Topological Properties

• Globularity: 0.052908
• Sterimol/B1: 2.29379
• Sterimol/B2: 2.37453
• Sterimol/B3: 2.37561
• Sterimol/B4: 3.28962
• Sterimol/L: 10.5681

Surface and Volume Properties

• Accessible surface: 279.631
• Positive charged surface: 144.461
• Negative charged surface: 135.17
• Volume: 100.875
• Hydrophobic surface: 163.503
• Hydrophilic surface: 116.128

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