ACROSORGANICS-ZINC00586584

MMsINC code: MMs00008045

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: OC(=O)CCC(=O)C
• InChI: InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-3.74251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: 0.31107
• SlogP: 0.4402
• Reactive groups: 1

Topological Properties

• Globularity: 0.0558885
• Sterimol/B1: 2.37515
• Sterimol/B2: 2.37519
• Sterimol/B3: 3.01806
• Sterimol/B4: 3.62492
• Sterimol/L: 10.6388

Surface and Volume Properties

• Accessible surface: 291.657
• Positive charged surface: 181.46
• Negative charged surface: 110.196
• Volume: 111.125
• Hydrophobic surface: 156.017
• Hydrophilic surface: 135.64

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