TYGER-ZINC04682876

MMsINC code: MMs03950855

• Type: Neutral
• Formula: C₈H₁₅NO₂
• SMILES: O(C(=O)CC1CCNCC1)C
• InChI: InChI=1/C8H15NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h7,9H,2-6H2,1H3

Potential Energy
Epot(MMFF94)=13.1004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.213 g/mol
• logS: -0.27628
• SlogP: 0.5491
• Reactive groups: 1

Topological Properties

• Globularity: 0.0890895
• Sterimol/B1: 2.94094
• Sterimol/B2: 3.06763
• Sterimol/B3: 3.86782
• Sterimol/B4: 3.91161
• Sterimol/L: 12.0579

Surface and Volume Properties

• Accessible surface: 362.402
• Positive charged surface: 310.293
• Negative charged surface: 52.1089
• Volume: 164.75
• Hydrophobic surface: 298.382
• Hydrophilic surface: 64.02

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