PUBCHEM-ZINC03581296

MMsINC code: MMs03017022

• Type: Ionized
• Formula: C₃H₄NO₃-
• SMILES: O=C([O-])C(N)C=O
• InChI: InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=33.2815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.069 g/mol
• logS: 0.42926
• SlogP: -2.7375
• Reactive groups: 1

Topological Properties

• Globularity: 0.210438
• Sterimol/B1: 2.41316
• Sterimol/B2: 3.02306
• Sterimol/B3: 3.40713
• Sterimol/B4: 4.03614
• Sterimol/L: 7.96996

Surface and Volume Properties

• Accessible surface: 240.308
• Positive charged surface: 123.784
• Negative charged surface: 116.524
• Volume: 83.625
• Hydrophobic surface: 38.7757
• Hydrophilic surface: 201.5323

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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