APOLLO-ZINC02561328

MMsINC code: MMs00053895

• Type: Neutral
• Formula: C₈H₁₇NO₂
• SMILES: O(C(=O)CNC(C)(C)C)CC
• InChI: InChI=1/C8H17NO2/c1-5-11-7(10)6-9-8(2,3)4/h9H,5-6H2,1-4H3

Potential Energy
Epot(MMFF94)=35.2316 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -1.07449
• SlogP: 0.9376
• Reactive groups: 1

Topological Properties

• Globularity: 0.0915718
• Sterimol/B1: 2.86448
• Sterimol/B2: 3.49479
• Sterimol/B3: 3.64607
• Sterimol/B4: 3.80224
• Sterimol/L: 13.2758

Surface and Volume Properties

• Accessible surface: 393.53
• Positive charged surface: 283.407
• Negative charged surface: 110.123
• Volume: 174.25
• Hydrophobic surface: 261.057
• Hydrophilic surface: 132.473

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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