ALFAAESAR-ZINC01635591

MMsINC code: MMs00021560

• Type: Ionized
• Formula: C₁₁H₂₄NO₂+
• SMILES: O(C(=O)CC[NH+](CCC)CCC)CC
• InChI: InChI=1/C11H23NO2/c1-4-8-12(9-5-2)10-7-11(13)14-6-3/h4-10H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=2.36594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.318 g/mol
• logS: -1.1393
• SlogP: 0.6445
• Reactive groups: 1

Topological Properties

• Globularity: 0.0712851
• Sterimol/B1: 2.30451
• Sterimol/B2: 2.86608
• Sterimol/B3: 3.57706
• Sterimol/B4: 8.72833
• Sterimol/L: 14.35

Surface and Volume Properties

• Accessible surface: 498.68
• Positive charged surface: 388.71
• Negative charged surface: 109.97
• Volume: 234.375
• Hydrophobic surface: 380.239
• Hydrophilic surface: 118.441

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