ACROSORGANICS-ZINC01235041

MMsINC code: MMs00008683

• Type: Ionized
• Formula: C₈H₁₆NO+
• SMILES: O=C1CC[NH+](CC1C)CC
• InChI: InChI=1/C8H15NO/c1-3-9-5-4-8(10)7(2)6-9/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=8.31263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.222 g/mol
• logS: -0.23705
• SlogP: -0.4999
• Reactive groups: 0

Topological Properties

• Globularity: 0.126488
• Sterimol/B1: 2.6849
• Sterimol/B2: 3.19007
• Sterimol/B3: 3.29708
• Sterimol/B4: 4.81639
• Sterimol/L: 10.9451

Surface and Volume Properties

• Accessible surface: 344.136
• Positive charged surface: 265.937
• Negative charged surface: 78.1991
• Volume: 160
• Hydrophobic surface: 245.243
• Hydrophilic surface: 98.893

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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