ACROSORGANICS-ZINC01691030

MMsINC code: MMs00011096

• Type: Ionized
• Formula: C₁₀H₂₄NO₂+
• SMILES: O(C(OCC)C[NH+](CC)CC)CC
• InChI: InChI=1/C10H23NO2/c1-5-11(6-2)9-10(12-7-3)13-8-4/h10H,5-9H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=22.1023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.307 g/mol
• logS: -0.93889
• SlogP: 0.3102
• Reactive groups: 0

Topological Properties

• Globularity: 0.248093
• Sterimol/B1: 2.04155
• Sterimol/B2: 2.51497
• Sterimol/B3: 5.22759
• Sterimol/B4: 8.21597
• Sterimol/L: 12.0002

Surface and Volume Properties

• Accessible surface: 440.883
• Positive charged surface: 359.352
• Negative charged surface: 81.5304
• Volume: 223.75
• Hydrophobic surface: 340.332
• Hydrophilic surface: 100.551

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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