NCID-ZINC04991386

MMsINC code: MMs02425205

• Type: Neutral
• Formula: C₅H₉NO₃
• SMILES: OC(=O)C1N(O)CCC1
• InChI: InChI=1/C5H9NO3/c7-5(8)4-2-1-3-6(4)9/h4,9H,1-3H2,(H,7,8)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=35.2975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.131 g/mol
• logS: 0.29091
• SlogP: -0.0754
• Reactive groups: 0

Topological Properties

• Globularity: 0.190321
• Sterimol/B1: 2.1744
• Sterimol/B2: 2.83484
• Sterimol/B3: 3.28857
• Sterimol/B4: 5.42267
• Sterimol/L: 9.07758

Surface and Volume Properties

• Accessible surface: 300.94
• Positive charged surface: 209.584
• Negative charged surface: 91.356
• Volume: 118.625
• Hydrophobic surface: 154.96
• Hydrophilic surface: 145.98

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1