IBS-ZINC00499399

MMsINC code: MMs01740450

• Type: Neutral
• Formula: C₇H₁₁NO₂
• SMILES: O=C1CCCCC1C(=O)N
• InChI: InChI=1/C7H11NO2/c8-7(10)5-3-1-2-4-6(5)9/h5H,1-4H2,(H2,8,10)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=4.39153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.17 g/mol
• logS: -0.90645
• SlogP: 0.231
• Reactive groups: 0

Topological Properties

• Globularity: 0.141694
• Sterimol/B1: 2.61895
• Sterimol/B2: 2.78336
• Sterimol/B3: 3.26077
• Sterimol/B4: 4.83072
• Sterimol/L: 9.94187

Surface and Volume Properties

• Accessible surface: 311.886
• Positive charged surface: 218.524
• Negative charged surface: 93.362
• Volume: 136.25
• Hydrophobic surface: 183.446
• Hydrophilic surface: 128.44

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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