NCID-ZINC01657056

MMsINC code: MMs02295246

• Type: Neutral
• Formula: C₆H₉NO₃
• SMILES: OC(=O)\C=C\C(=O)N(C)C
• InChI: InChI=1/C6H9NO3/c1-7(2)5(8)3-4-6(9)10/h3-4H,1-2H3,(H,9,10)/b4-3+

Potential Energy
Epot(MMFF94)=2.34146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.142 g/mol
• logS: -0.15878
• SlogP: -0.2846
• Reactive groups: 0

Topological Properties

• Globularity: 0.0239326
• Sterimol/B1: 2.37475
• Sterimol/B2: 2.51305
• Sterimol/B3: 2.87663
• Sterimol/B4: 4.18029
• Sterimol/L: 11.6833

Surface and Volume Properties

• Accessible surface: 334.117
• Positive charged surface: 230.902
• Negative charged surface: 103.215
• Volume: 135.375
• Hydrophobic surface: 193.117
• Hydrophilic surface: 141

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