APOLLO-ZINC02381632

MMsINC code: MMs00051699

• Type: Neutral
• Formula: C₇H₁₂O₃
• SMILES: O1CCC(CC1)CC(O)=O
• InChI: InChI=1/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)

Potential Energy
Epot(MMFF94)=10.9553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -0.23965
• SlogP: 0.8877
• Reactive groups: 0

Topological Properties

• Globularity: 0.131562
• Sterimol/B1: 2.4232
• Sterimol/B2: 2.88162
• Sterimol/B3: 2.96081
• Sterimol/B4: 5.24475
• Sterimol/L: 10.4468

Surface and Volume Properties

• Accessible surface: 320.544
• Positive charged surface: 247.131
• Negative charged surface: 73.4133
• Volume: 139.375
• Hydrophobic surface: 216.395
• Hydrophilic surface: 104.149

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