ASINEX-ZINC00204079

MMsINC code: MMs00091843

• Type: Neutral
• Formula: C₉H₁₅NO₃
• SMILES: OC(=O)CCCC(=O)N1CCCC1
• InChI: InChI=1/C9H15NO3/c11-8(4-3-5-9(12)13)10-6-1-2-7-10/h1-7H2,(H,12,13)

Potential Energy
Epot(MMFF94)=7.02863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.223 g/mol
• logS: -0.17095
• SlogP: 0.8637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0399361
• Sterimol/B1: 2.30067
• Sterimol/B2: 2.57385
• Sterimol/B3: 3.11452
• Sterimol/B4: 4.7321
• Sterimol/L: 14.1728

Surface and Volume Properties

• Accessible surface: 404.068
• Positive charged surface: 303.171
• Negative charged surface: 100.897
• Volume: 182.25
• Hydrophobic surface: 271.425
• Hydrophilic surface: 132.643

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