APOLLO-ZINC01671852

MMsINC code: MMs00049718

• Type: Neutral
• Formula: C₈H₁₇NO₂
• SMILES: O(C(=O)CCCN(C)C)CC
• InChI: InChI=1/C8H17NO2/c1-4-11-8(10)6-5-7-9(2)3/h4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=13.2244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -0.3075
• SlogP: 0.8913
• Reactive groups: 1

Topological Properties

• Globularity: 0.0390691
• Sterimol/B1: 2.60916
• Sterimol/B2: 2.86928
• Sterimol/B3: 3.10921
• Sterimol/B4: 3.73399
• Sterimol/L: 14.4736

Surface and Volume Properties

• Accessible surface: 404.856
• Positive charged surface: 341.91
• Negative charged surface: 62.9458
• Volume: 174.5
• Hydrophobic surface: 338.264
• Hydrophilic surface: 66.592

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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