ENAMINE-ZINC02087436

MMsINC code: MMs01247917

• Type: Neutral
• Formula: C₆H₁₂N₂O₃
• SMILES: OC(=O)CCCCNC(=O)N
• InChI: InChI=1/C6H12N2O3/c7-6(11)8-4-2-1-3-5(9)10/h1-4H2,(H,9,10)(H3,7,8,11)

Potential Energy
Epot(MMFF94)=-33.2839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.173 g/mol
• logS: 0.00838
• SlogP: -0.0904
• Reactive groups: 0

Topological Properties

• Globularity: 0.0277121
• Sterimol/B1: 2.37498
• Sterimol/B2: 2.37597
• Sterimol/B3: 2.98557
• Sterimol/B4: 3.07309
• Sterimol/L: 13.9922

Surface and Volume Properties

• Accessible surface: 363.873
• Positive charged surface: 260.103
• Negative charged surface: 103.77
• Volume: 150
• Hydrophobic surface: 135.184
• Hydrophilic surface: 228.689

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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