OAKWOOD-ZINC04312751

MMsINC code: MMs02553013

• Type: Neutral
• Formula: C₈H₁₃NO₃
• SMILES: OC(=O)C(=O)N1CCCCCC1
• InChI: InChI=1/C8H13NO3/c10-7(8(11)12)9-5-3-1-2-4-6-9/h1-6H2,(H,11,12)

Potential Energy
Epot(MMFF94)=60.6241 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.196 g/mol
• logS: -0.60888
• SlogP: 0.4736
• Reactive groups: 0

Topological Properties

• Globularity: 0.195685
• Sterimol/B1: 2.14146
• Sterimol/B2: 3.93787
• Sterimol/B3: 4.09975
• Sterimol/B4: 4.3063
• Sterimol/L: 10.2513

Surface and Volume Properties

• Accessible surface: 341.142
• Positive charged surface: 246.062
• Negative charged surface: 95.0796
• Volume: 162
• Hydrophobic surface: 221.88
• Hydrophilic surface: 119.262

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