NCID-ZINC01584638

MMsINC code: MMs02241239

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OC(C)C1CC[NH2+]CC1
• InChI: InChI=1/C7H15NO/c1-6(9)7-2-4-8-5-3-7/h6-9H,2-5H2,1H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=10.4989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.08647
• SlogP: -0.6594
• Reactive groups: 0

Topological Properties

• Globularity: 0.147308
• Sterimol/B1: 2.84087
• Sterimol/B2: 3.02402
• Sterimol/B3: 3.12104
• Sterimol/B4: 4.41477
• Sterimol/L: 10.0513

Surface and Volume Properties

• Accessible surface: 328.01
• Positive charged surface: 284.76
• Negative charged surface: 43.2503
• Volume: 146.375
• Hydrophobic surface: 212.436
• Hydrophilic surface: 115.574

Pharmacophoric Properties

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