NCID-ZINC01569199

MMsINC code: MMs02229869

• Type: Neutral
• Formula: C₅H₉NO₃
• SMILES: OC(=O)CC\C=C\NO
• InChI: InChI=1/C5H9NO3/c7-5(8)3-1-2-4-6-9/h2,4,6,9H,1,3H2,(H,7,8)/b4-2+

Potential Energy
Epot(MMFF94)=12.8717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.131 g/mol
• logS: 0.88246
• SlogP: 0.3437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541201
• Sterimol/B1: 2.52634
• Sterimol/B2: 2.57316
• Sterimol/B3: 3.24594
• Sterimol/B4: 3.34424
• Sterimol/L: 12.4705

Surface and Volume Properties

• Accessible surface: 322.821
• Positive charged surface: 198.762
• Negative charged surface: 124.058
• Volume: 123.375
• Hydrophobic surface: 123.564
• Hydrophilic surface: 199.257

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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