ACROSORGANICS-ZINC02041125

MMsINC code: MMs00012742

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: O(C(=O)CC(=O)C)C
• InChI: InChI=1/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

Potential Energy
Epot(MMFF94)=16.014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.21934
• SlogP: 0.1385
• Reactive groups: 1

Topological Properties

• Globularity: 0.0462417
• Sterimol/B1: 2.37554
• Sterimol/B2: 2.51207
• Sterimol/B3: 2.76422
• Sterimol/B4: 3.31437
• Sterimol/L: 10.6349

Surface and Volume Properties

• Accessible surface: 300.124
• Positive charged surface: 214.95
• Negative charged surface: 85.174
• Volume: 112.25
• Hydrophobic surface: 220.914
• Hydrophilic surface: 79.21

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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