NCID-ZINC01589823

MMsINC code: MMs02244998

• Type: Neutral
• Formula: C₆H₁₂N₂O₂
• SMILES: O(C(=O)N1CCNCC1)C
• InChI: InChI=1/C6H12N2O2/c1-10-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3

Potential Energy
Epot(MMFF94)=16.4235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.174 g/mol
• logS: 0.35028
• SlogP: -0.342
• Reactive groups: 0

Topological Properties

• Globularity: 0.111519
• Sterimol/B1: 2.87744
• Sterimol/B2: 3.20477
• Sterimol/B3: 3.75048
• Sterimol/B4: 3.85629
• Sterimol/L: 10.363

Surface and Volume Properties

• Accessible surface: 332.92
• Positive charged surface: 297.246
• Negative charged surface: 35.6739
• Volume: 142.5
• Hydrophobic surface: 266.015
• Hydrophilic surface: 66.905

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