PUBCHEM-ZINC06125981

MMsINC code: MMs03549926

• Type: Ionized
• Formula: C₉H₁₇N₂O+
• SMILES: O=C(N1CC[NH+](CC1)C)C1CC1
• InChI: InChI=1/C9H16N2O/c1-10-4-6-11(7-5-10)9(12)8-2-3-8/h8H,2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=43.9517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.248 g/mol
• logS: 0.01168
• SlogP: -1.2467
• Reactive groups: 0

Topological Properties

• Globularity: 0.132085
• Sterimol/B1: 2.49786
• Sterimol/B2: 2.80745
• Sterimol/B3: 4.21688
• Sterimol/B4: 4.86155
• Sterimol/L: 12.1537

Surface and Volume Properties

• Accessible surface: 380.435
• Positive charged surface: 317.785
• Negative charged surface: 62.6504
• Volume: 185.125
• Hydrophobic surface: 266.109
• Hydrophilic surface: 114.326

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