ACDBLOCKS-ZINC04235044

MMsINC code: MMs00002337

• Type: Neutral
• Formula: C₆H₁₀N₂O₃
• SMILES: O=C1NCCN(C1)CC(O)=O
• InChI: InChI=1/C6H10N2O3/c9-5-3-8(2-1-7-5)4-6(10)11/h1-4H2,(H,7,9)(H,10,11)

Potential Energy
Epot(MMFF94)=56.202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.157 g/mol
• logS: 0.19432
• SlogP: -1.4972
• Reactive groups: 0

Topological Properties

• Globularity: 0.108815
• Sterimol/B1: 2.55004
• Sterimol/B2: 2.88012
• Sterimol/B3: 3.4296
• Sterimol/B4: 5.2133
• Sterimol/L: 10.4739

Surface and Volume Properties

• Accessible surface: 327.773
• Positive charged surface: 241.743
• Negative charged surface: 86.0298
• Volume: 140
• Hydrophobic surface: 153.52
• Hydrophilic surface: 174.253

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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