NCID-ZINC01587854

MMsINC code: MMs02243550

• Type: Neutral
• Formula: C₇H₁₈N+
• SMILES: [NH3+]C(CC(CC)C)C
• InChI: InChI=1/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3/p+1/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=7.14532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -1.65936
• SlogP: 1.053
• Reactive groups: 0

Topological Properties

• Globularity: 0.179117
• Sterimol/B1: 2.74874
• Sterimol/B2: 2.92775
• Sterimol/B3: 3.68507
• Sterimol/B4: 3.95842
• Sterimol/L: 10.9968

Surface and Volume Properties

• Accessible surface: 338.574
• Positive charged surface: 274.588
• Negative charged surface: 63.9861
• Volume: 149.75
• Hydrophobic surface: 225.117
• Hydrophilic surface: 113.457

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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