ASINEX-ZINC04992622

MMsINC code: MMs00424734

• Type: Neutral
• Formula: C₆H₁₃NO
• SMILES: OC1CCNCC1C
• InChI: InChI=1/C6H13NO/c1-5-4-7-3-2-6(5)8/h5-8H,2-4H2,1H3/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=6.9294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.176 g/mol
• logS: 0.09091
• SlogP: -0.0233
• Reactive groups: 0

Topological Properties

• Globularity: 0.283924
• Sterimol/B1: 3.04492
• Sterimol/B2: 3.04647
• Sterimol/B3: 3.4649
• Sterimol/B4: 3.82583
• Sterimol/L: 8.84776

Surface and Volume Properties

• Accessible surface: 293.105
• Positive charged surface: 245.6
• Negative charged surface: 47.505
• Volume: 125.5
• Hydrophobic surface: 207.057
• Hydrophilic surface: 86.048

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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