PUBCHEM-ZINC05831335

MMsINC code: MMs03405783

• Type: Ionized
• Formula: C₁₀H₁₈NO+
• SMILES: O=C(C[NH2+]CC=1CCCCC=1)C
• InChI: InChI=1/C10H17NO/c1-9(12)7-11-8-10-5-3-2-4-6-10/h5,11H,2-4,6-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=3.08989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.26 g/mol
• logS: -1.44378
• SlogP: 0.6392
• Reactive groups: 1

Topological Properties

• Globularity: 0.0782617
• Sterimol/B1: 2.95625
• Sterimol/B2: 3.58415
• Sterimol/B3: 3.7748
• Sterimol/B4: 3.93577
• Sterimol/L: 13.4748

Surface and Volume Properties

• Accessible surface: 411.386
• Positive charged surface: 317.416
• Negative charged surface: 93.9697
• Volume: 189.25
• Hydrophobic surface: 329.417
• Hydrophilic surface: 81.969

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