ASINEX-ZINC04243071

MMsINC code: MMs00321413

• Type: Neutral
• Formula: C₅H₁₃NO₂
• SMILES: O(CC(O)CN)CC
• InChI: InChI=1/C5H13NO2/c1-2-8-4-5(7)3-6/h5,7H,2-4,6H2,1H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=25.6443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: 0.45079
• SlogP: -0.6575
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893964
• Sterimol/B1: 2.55583
• Sterimol/B2: 2.97182
• Sterimol/B3: 3.19303
• Sterimol/B4: 3.2733
• Sterimol/L: 11.8302

Surface and Volume Properties

• Accessible surface: 331.128
• Positive charged surface: 270.856
• Negative charged surface: 60.272
• Volume: 129
• Hydrophobic surface: 192.091
• Hydrophilic surface: 139.037

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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