APOLLO-ZINC01707677

MMsINC code: MMs00049863

• Type: Neutral
• Formula: C₅H₁₀N₂O₂
• SMILES: OC(=O)C1N(N)CCC1
• InChI: InChI=1/C5H10N2O2/c6-7-3-1-2-4(7)5(8)9/h4H,1-3,6H2,(H,8,9)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=39.7863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.147 g/mol
• logS: 0.11437
• SlogP: -0.5909
• Reactive groups: 0

Topological Properties

• Globularity: 0.20141
• Sterimol/B1: 2.29836
• Sterimol/B2: 2.67902
• Sterimol/B3: 3.29362
• Sterimol/B4: 5.44161
• Sterimol/L: 9.17927

Surface and Volume Properties

• Accessible surface: 303.701
• Positive charged surface: 219.44
• Negative charged surface: 84.2619
• Volume: 122.25
• Hydrophobic surface: 148.08
• Hydrophilic surface: 155.621

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1