PUBCHEM-ZINC06125822

MMsINC code: MMs03549814

• Type: Ionized
• Formula: C₇H₁₇N₂O₂+
• SMILES: O(C(=O)NCCC[NH+](C)C)C
• InChI: InChI=1/C7H16N2O2/c1-9(2)6-4-5-8-7(10)11-3/h4-6H2,1-3H3,(H,8,10)/p+1

Potential Energy
Epot(MMFF94)=-12.7635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.225 g/mol
• logS: 0.0848
• SlogP: -1.123
• Reactive groups: 0

Topological Properties

• Globularity: 0.0945199
• Sterimol/B1: 2.17993
• Sterimol/B2: 2.25387
• Sterimol/B3: 4.4453
• Sterimol/B4: 4.63758
• Sterimol/L: 13.4019

Surface and Volume Properties

• Accessible surface: 407.045
• Positive charged surface: 370.143
• Negative charged surface: 36.9016
• Volume: 171.75
• Hydrophobic surface: 276.788
• Hydrophilic surface: 130.257

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