NCID-ZINC01675674

MMsINC code: MMs02310990

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: O=C(CC[NH2+]CCC)C
• InChI: InChI=1/C7H15NO/c1-3-5-8-6-4-7(2)9/h8H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-0.362164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.0827
• SlogP: -0.0611
• Reactive groups: 1

Topological Properties

• Globularity: 0.0447172
• Sterimol/B1: 2.38191
• Sterimol/B2: 2.38251
• Sterimol/B3: 2.85397
• Sterimol/B4: 3.35326
• Sterimol/L: 13.4187

Surface and Volume Properties

• Accessible surface: 370.668
• Positive charged surface: 285.839
• Negative charged surface: 84.8286
• Volume: 151.625
• Hydrophobic surface: 274.639
• Hydrophilic surface: 96.029

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