NCID-ZINC01712887

MMsINC code: MMs02339590

• Type: Neutral
• Formula: C₇H₁₄O₃
• SMILES: O(CCCCC)CC(O)=O
• InChI: InChI=1/C7H14O3/c1-2-3-4-5-10-6-7(8)9/h2-6H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=12.9994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -1.28844
• SlogP: 1.2778
• Reactive groups: 0

Topological Properties

• Globularity: 0.0366617
• Sterimol/B1: 2.3752
• Sterimol/B2: 2.37589
• Sterimol/B3: 2.41857
• Sterimol/B4: 3.54192
• Sterimol/L: 14.2174

Surface and Volume Properties

• Accessible surface: 374.784
• Positive charged surface: 279.28
• Negative charged surface: 95.5044
• Volume: 152.875
• Hydrophobic surface: 241.623
• Hydrophilic surface: 133.161

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