NCID-ZINC01615486

MMsINC code: MMs02265146

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: O(C)C1CC([NH3+])CCC1
• InChI: InChI=1/C7H15NO/c1-9-7-4-2-3-6(8)5-7/h6-7H,2-5,8H2,1H3/p+1/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=12.8443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.35607
• SlogP: 0.1859
• Reactive groups: 0

Topological Properties

• Globularity: 0.12075
• Sterimol/B1: 2.9103
• Sterimol/B2: 2.91185
• Sterimol/B3: 2.95529
• Sterimol/B4: 5.01053
• Sterimol/L: 10.4672

Surface and Volume Properties

• Accessible surface: 333.299
• Positive charged surface: 305.406
• Negative charged surface: 27.893
• Volume: 147.5
• Hydrophobic surface: 259.381
• Hydrophilic surface: 73.918

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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