PUBCHEM-ZINC05856741

MMsINC code: MMs03420067

• Type: Ionized
• Formula: C₆H₁₅N₂O₂+
• SMILES: O(C(=O)C(N)CC[NH3+])CC
• InChI: InChI=1/C6H14N2O2/c1-2-10-6(9)5(8)3-4-7/h5H,2-4,7-8H2,1H3/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=13.5299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.198 g/mol
• logS: 0.11398
• SlogP: -1.4912
• Reactive groups: 0

Topological Properties

• Globularity: 0.0789834
• Sterimol/B1: 2.39476
• Sterimol/B2: 2.73464
• Sterimol/B3: 3.11219
• Sterimol/B4: 5.55527
• Sterimol/L: 11.8258

Surface and Volume Properties

• Accessible surface: 372.55
• Positive charged surface: 309.307
• Negative charged surface: 63.2431
• Volume: 153.875
• Hydrophobic surface: 182.361
• Hydrophilic surface: 190.189

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