PUBCHEM-ZINC03620916

MMsINC code: MMs03024219

• Type: Ionized
• Formula: C₇H₁₅N₂O₂+
• SMILES: O(CC[NH+]1CCCC1)C(=O)N
• InChI: InChI=1/C7H14N2O2/c8-7(10)11-6-5-9-3-1-2-4-9/h1-6H2,(H2,8,10)/p+1

Potential Energy
Epot(MMFF94)=-8.5789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.209 g/mol
• logS: -0.3718
• SlogP: -1.2396
• Reactive groups: 0

Topological Properties

• Globularity: 0.175147
• Sterimol/B1: 2.34347
• Sterimol/B2: 3.2856
• Sterimol/B3: 3.85388
• Sterimol/B4: 4.55505
• Sterimol/L: 11.4025

Surface and Volume Properties

• Accessible surface: 369.428
• Positive charged surface: 306.757
• Negative charged surface: 62.6718
• Volume: 161.625
• Hydrophobic surface: 225.487
• Hydrophilic surface: 143.941

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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