NCID-ZINC01736017

MMsINC code: MMs02357719

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: O(C(=O)CC)CC[NH+](C)C
• InChI: InChI=1/C7H15NO2/c1-4-7(9)10-6-5-8(2)3/h4-6H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=11.8405 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: -0.08134
• SlogP: -0.9159
• Reactive groups: 1

Topological Properties

• Globularity: 0.125346
• Sterimol/B1: 3.04826
• Sterimol/B2: 3.30864
• Sterimol/B3: 3.4245
• Sterimol/B4: 4.10625
• Sterimol/L: 11.8195

Surface and Volume Properties

• Accessible surface: 377.769
• Positive charged surface: 324.256
• Negative charged surface: 53.5129
• Volume: 163
• Hydrophobic surface: 262.272
• Hydrophilic surface: 115.497

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