ACROSORGANICS-ZINC02039581

MMsINC code: MMs00012648

• Type: Neutral
• Formula: C₄H₄O
• SMILES: O=C(C#C)C
• InChI: InChI=1/C4H4O/c1-3-4(2)5/h1H,2H3

Potential Energy
Epot(MMFF94)=5.79245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 68.075 g/mol
• logS: -0.8479
• SlogP: 0.208608
• Reactive groups: 0

Topological Properties

• Globularity: 0.0574937
• Sterimol/B1: 2.07783
• Sterimol/B2: 2.38804
• Sterimol/B3: 2.51209
• Sterimol/B4: 3.94475
• Sterimol/L: 8.43459

Surface and Volume Properties

• Accessible surface: 233.695
• Positive charged surface: 94.6663
• Negative charged surface: 139.028
• Volume: 76.875
• Hydrophobic surface: 184.5
• Hydrophilic surface: 49.195

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