ASINEX-ZINC03163269

MMsINC code: MMs00287515

• Type: Ionized
• Formula: C₉H₁₈NO₂+
• SMILES: O1CC[NH+](CC1)CC(C=O)(C)C
• InChI: InChI=1/C9H17NO2/c1-9(2,8-11)7-10-3-5-12-6-4-10/h8H,3-7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=43.4885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.248 g/mol
• logS: -0.07353
• SlogP: -0.8734
• Reactive groups: 1

Topological Properties

• Globularity: 0.188008
• Sterimol/B1: 2.30264
• Sterimol/B2: 3.37113
• Sterimol/B3: 3.66152
• Sterimol/B4: 5.18874
• Sterimol/L: 10.8133

Surface and Volume Properties

• Accessible surface: 373.057
• Positive charged surface: 309.742
• Negative charged surface: 63.315
• Volume: 184.625
• Hydrophobic surface: 278.229
• Hydrophilic surface: 94.828

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