NCID-ZINC01589823

MMsINC code: MMs02244999

• Type: Ionized
• Formula: C₆H₁₃N₂O₂+
• SMILES: O(C(=O)N1CC[NH2+]CC1)C
• InChI: InChI=1/C6H12N2O2/c1-10-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=16.5134 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.182 g/mol
• logS: 0.37467
• SlogP: -1.3682
• Reactive groups: 0

Topological Properties

• Globularity: 0.108908
• Sterimol/B1: 2.76687
• Sterimol/B2: 3.37898
• Sterimol/B3: 3.63368
• Sterimol/B4: 4.0123
• Sterimol/L: 10.3417

Surface and Volume Properties

• Accessible surface: 336.598
• Positive charged surface: 309.788
• Negative charged surface: 26.8105
• Volume: 145.375
• Hydrophobic surface: 241.412
• Hydrophilic surface: 95.186

Pharmacophoric Properties

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