NCID-ZINC01677418

MMsINC code: MMs02312417

• Type: Ionized
• Formula: C₇H₁₈NO+
• SMILES: O(CC[NH+](C(C)C)C)C
• InChI: InChI=1/C7H17NO/c1-7(2)8(3)5-6-9-4/h7H,5-6H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=24.4303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.227 g/mol
• logS: -0.2611
• SlogP: -0.4441
• Reactive groups: 0

Topological Properties

• Globularity: 0.230043
• Sterimol/B1: 2.56251
• Sterimol/B2: 3.87831
• Sterimol/B3: 3.90254
• Sterimol/B4: 4.15103
• Sterimol/L: 10.5171

Surface and Volume Properties

• Accessible surface: 357.274
• Positive charged surface: 322.397
• Negative charged surface: 34.8768
• Volume: 160.5
• Hydrophobic surface: 296.331
• Hydrophilic surface: 60.943

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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