PUBCHEM-ZINC01851488

MMsINC code: MMs02825842

• Type: Ionized
• Formula: C₁₀H₂₀NO+
• SMILES: O=C(CC[NH+]1CCCCCC1)C
• InChI: InChI=1/C10H19NO/c1-10(12)6-9-11-7-4-2-3-5-8-11/h2-9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=16.5554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.276 g/mol
• logS: -0.64059
• SlogP: 0.4244
• Reactive groups: 1

Topological Properties

• Globularity: 0.105212
• Sterimol/B1: 2.70206
• Sterimol/B2: 3.44323
• Sterimol/B3: 3.81707
• Sterimol/B4: 4.37933
• Sterimol/L: 12.925

Surface and Volume Properties

• Accessible surface: 398.135
• Positive charged surface: 316.557
• Negative charged surface: 81.5782
• Volume: 196.5
• Hydrophobic surface: 342.621
• Hydrophilic surface: 55.514

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