PUBCHEM-ZINC03647691

MMsINC code: MMs03033273

• Type: Ionized
• Formula: C₄H₉N₂O₂+
• SMILES: O1NC(=O)CC1C[NH3+]
• InChI: InChI=1/C4H8N2O2/c5-2-3-1-4(7)6-8-3/h3H,1-2,5H2,(H,6,7)/p+1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=12.9817 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.128 g/mol
• logS: 0.2846
• SlogP: -1.9516
• Reactive groups: 0

Topological Properties

• Globularity: 0.112526
• Sterimol/B1: 2.26608
• Sterimol/B2: 2.8251
• Sterimol/B3: 2.91404
• Sterimol/B4: 4.43305
• Sterimol/L: 9.80299

Surface and Volume Properties

• Accessible surface: 284.964
• Positive charged surface: 219.295
• Negative charged surface: 65.669
• Volume: 107.875
• Hydrophobic surface: 99.4271
• Hydrophilic surface: 185.5369

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• 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