PUBCHEM-ZINC05828738

MMsINC code: MMs03404163

• Type: Tautomer
• Formula: C₇H₁₁NO₃
• SMILES: OCCC(=O)CN\C=C/C=O
• InChI: InChI=1/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1-

Potential Energy
Epot(MMFF94)=32.4601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.169 g/mol
• logS: 0.32667
• SlogP: -0.7599
• Reactive groups: 1

Topological Properties

• Globularity: 0.0233201
• Sterimol/B1: 2.37492
• Sterimol/B2: 2.37554
• Sterimol/B3: 2.84866
• Sterimol/B4: 4.21132
• Sterimol/L: 13.2409

Surface and Volume Properties

• Accessible surface: 369.881
• Positive charged surface: 243.801
• Negative charged surface: 126.08
• Volume: 153.125
• Hydrophobic surface: 206.748
• Hydrophilic surface: 163.133

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