ACDBLOCKS-ZINC03734839

MMsINC code: MMs00001664

• Type: Tautomer
• Formula: C₉H₁₉N
• SMILES: N1CCCCCC1CCC
• InChI: InChI=1/C9H19N/c1-2-6-9-7-4-3-5-8-10-9/h9-10H,2-8H2,1H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=15.3407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.258 g/mol
• logS: -1.3576
• SlogP: 2.3187
• Reactive groups: 0

Topological Properties

• Globularity: 0.11162
• Sterimol/B1: 2.7874
• Sterimol/B2: 3.13788
• Sterimol/B3: 3.92864
• Sterimol/B4: 4.00079
• Sterimol/L: 11.4741

Surface and Volume Properties

• Accessible surface: 357.803
• Positive charged surface: 294.558
• Negative charged surface: 63.2443
• Volume: 170
• Hydrophobic surface: 321.831
• Hydrophilic surface: 35.972

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1