PUBCHEM-ZINC05426311

MMsINC code: MMs03266977

• Type: Ionized
• Formula: C₃H₄NO₂-
• SMILES: O=C([O-])C1NC1
• InChI: InChI=1/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=22.2271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.07 g/mol
• logS: 0.23739
• SlogP: -2.2919
• Reactive groups: 1

Topological Properties

• Globularity: 0.271608
• Sterimol/B1: 2.39385
• Sterimol/B2: 2.81823
• Sterimol/B3: 3.10895
• Sterimol/B4: 3.25427
• Sterimol/L: 7.51089

Surface and Volume Properties

• Accessible surface: 227.83
• Positive charged surface: 97.6723
• Negative charged surface: 130.157
• Volume: 75.625
• Hydrophobic surface: 98.504
• Hydrophilic surface: 129.326

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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