NCID-ZINC01605678

MMsINC code: MMs02257862

• Type: Neutral
• Formula: C₇H₁₄N₂O₃
• SMILES: O(C(=O)CCN)CCCC(=O)N
• InChI: InChI=1/C7H14N2O3/c8-4-3-7(11)12-5-1-2-6(9)10/h1-5,8H2,(H2,9,10)

Potential Energy
Epot(MMFF94)=-1.34339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.2 g/mol
• logS: 0.06576
• SlogP: -0.8561
• Reactive groups: 1

Topological Properties

• Globularity: 0.0228004
• Sterimol/B1: 2.47784
• Sterimol/B2: 2.48613
• Sterimol/B3: 2.96364
• Sterimol/B4: 3.65992
• Sterimol/L: 15.2511

Surface and Volume Properties

• Accessible surface: 408.85
• Positive charged surface: 310.815
• Negative charged surface: 98.0346
• Volume: 169.375
• Hydrophobic surface: 190.525
• Hydrophilic surface: 218.325

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