ACROSORGANICS-ZINC02164321

MMsINC code: MMs00012992

• Type: Neutral
• Formula: C₅H₈O₃
• SMILES: O1CCCC1C(O)=O
• InChI: InChI=1/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=19.2884 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.116 g/mol
• logS: -0.2814
• SlogP: 0.25
• Reactive groups: 0

Topological Properties

• Globularity: 0.183875
• Sterimol/B1: 2.45252
• Sterimol/B2: 2.5718
• Sterimol/B3: 3.56511
• Sterimol/B4: 3.78583
• Sterimol/L: 8.84305

Surface and Volume Properties

• Accessible surface: 279.094
• Positive charged surface: 197.161
• Negative charged surface: 81.9331
• Volume: 108.25
• Hydrophobic surface: 168.638
• Hydrophilic surface: 110.456

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1