NCID-ZINC01580298

MMsINC code: MMs02237915

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OC(C)C1[NH2+]CCCC1
• InChI: InChI=1/C7H15NO/c1-6(9)7-4-2-3-5-8-7/h6-9H,2-5H2,1H3/p+1/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=18.9358 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.21191
• SlogP: -0.5169
• Reactive groups: 0

Topological Properties

• Globularity: 0.133291
• Sterimol/B1: 2.72408
• Sterimol/B2: 2.97164
• Sterimol/B3: 3.04546
• Sterimol/B4: 4.5155
• Sterimol/L: 10.2922

Surface and Volume Properties

• Accessible surface: 327.769
• Positive charged surface: 274.161
• Negative charged surface: 53.6079
• Volume: 146.375
• Hydrophobic surface: 235.733
• Hydrophilic surface: 92.036

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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