ACROSORGANICS-ZINC01673440

MMsINC code: MMs00010583

• Type: Neutral
• Formula: C₅H₈O₂
• SMILES: OC(=O)C1CCC1
• InChI: InChI=1/C5H8O2/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H,6,7)

Potential Energy
Epot(MMFF94)=7.60575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.117 g/mol
• logS: -0.41046
• SlogP: 0.8711
• Reactive groups: 0

Topological Properties

• Globularity: 0.198069
• Sterimol/B1: 2.72433
• Sterimol/B2: 3.16361
• Sterimol/B3: 3.33675
• Sterimol/B4: 3.37851
• Sterimol/L: 8.71819

Surface and Volume Properties

• Accessible surface: 267.779
• Positive charged surface: 47.4236
• Negative charged surface: 49.7516
• Volume: 101.5
• Hydrophobic surface: 172.27
• Hydrophilic surface: 95.509

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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