SIAL-ZINC03132105

MMsINC code: MMs03915348

• Type: Ionized
• Formula: C₄H₈NO₃-
• SMILES: O=C([O-])C(NO)CC
• InChI: InChI=1/C4H9NO3/c1-2-3(5-8)4(6)7/h3,5,8H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=28.1104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.112 g/mol
• logS: 0.12944
• SlogP: -1.5063
• Reactive groups: 0

Topological Properties

• Globularity: 0.235421
• Sterimol/B1: 2.8575
• Sterimol/B2: 3.09219
• Sterimol/B3: 3.61828
• Sterimol/B4: 3.84156
• Sterimol/L: 8.49909

Surface and Volume Properties

• Accessible surface: 272.734
• Positive charged surface: 144.622
• Negative charged surface: 128.112
• Volume: 105.875
• Hydrophobic surface: 107.492
• Hydrophilic surface: 165.242

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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