APOLLO-ZINC01529079

MMsINC code: MMs00049371

• Type: Neutral
• Formula: C₃H₅NO₃
• SMILES: OC(=O)C(=O)NC
• InChI: InChI=1/C3H5NO3/c1-4-2(5)3(6)7/h1H3,(H,4,5)(H,6,7)

Potential Energy
Epot(MMFF94)=20.7023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.077 g/mol
• logS: 0.24105
• SlogP: -1.183
• Reactive groups: 0

Topological Properties

• Globularity: 0.0311687
• Sterimol/B1: 2.37481
• Sterimol/B2: 2.37519
• Sterimol/B3: 3.22133
• Sterimol/B4: 3.23158
• Sterimol/L: 9.2551

Surface and Volume Properties

• Accessible surface: 256.529
• Positive charged surface: 174.079
• Negative charged surface: 82.4505
• Volume: 85
• Hydrophobic surface: 88.5902
• Hydrophilic surface: 167.9388

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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