ACROSORGANICS-ZINC01532553

MMsINC code: MMs00009035

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: OC(=O)C(=O)C(C)C
• InChI: InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=20.8506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.32863
• SlogP: 0.2961
• Reactive groups: 0

Topological Properties

• Globularity: 0.160273
• Sterimol/B1: 2.2365
• Sterimol/B2: 2.72884
• Sterimol/B3: 3.20312
• Sterimol/B4: 4.78309
• Sterimol/L: 9.35705

Surface and Volume Properties

• Accessible surface: 284.836
• Positive charged surface: 166.776
• Negative charged surface: 118.06
• Volume: 108.875
• Hydrophobic surface: 113.383
• Hydrophilic surface: 171.453

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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