APOLLO-ZINC01671852

MMsINC code: MMs00049719

• Type: Ionized
• Formula: C₈H₁₈NO₂+
• SMILES: O(C(=O)CCC[NH+](C)C)CC
• InChI: InChI=1/C8H17NO2/c1-4-11-8(10)6-5-7-9(2)3/h4-7H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=6.38874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.237 g/mol
• logS: -0.28311
• SlogP: -0.5258
• Reactive groups: 1

Topological Properties

• Globularity: 0.0436989
• Sterimol/B1: 2.76551
• Sterimol/B2: 2.8952
• Sterimol/B3: 3.03438
• Sterimol/B4: 3.93721
• Sterimol/L: 14.4807

Surface and Volume Properties

• Accessible surface: 414.168
• Positive charged surface: 355.01
• Negative charged surface: 59.1578
• Volume: 182.5
• Hydrophobic surface: 292.176
• Hydrophilic surface: 121.992

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