NCID-ZINC01732414

MMsINC code: MMs02355177

• Type: Ionized
• Formula: C₉H₁₈NO₂+
• SMILES: O(C(=O)C)CC[NH+]1CCCCC1
• InChI: InChI=1/C9H17NO2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=10.2001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.248 g/mol
• logS: -0.63372
• SlogP: -0.3817
• Reactive groups: 0

Topological Properties

• Globularity: 0.200556
• Sterimol/B1: 2.25647
• Sterimol/B2: 3.29264
• Sterimol/B3: 4.18603
• Sterimol/B4: 5.64248
• Sterimol/L: 11.5488

Surface and Volume Properties

• Accessible surface: 401.251
• Positive charged surface: 321.664
• Negative charged surface: 79.5872
• Volume: 186.5
• Hydrophobic surface: 336.94
• Hydrophilic surface: 64.311

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