CHEMBLOCK-ZINC00033574

MMsINC code: MMs00486287

• Type: Neutral
• Formula: C₆H₁₃NO
• SMILES: OC1CC(NCC1)C
• InChI: InChI=1/C6H13NO/c1-5-4-6(8)2-3-7-5/h5-8H,2-4H2,1H3/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=0.291764 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.176 g/mol
• logS: -0.03453
• SlogP: 0.1192
• Reactive groups: 0

Topological Properties

• Globularity: 0.236357
• Sterimol/B1: 3.07467
• Sterimol/B2: 3.18739
• Sterimol/B3: 3.49915
• Sterimol/B4: 3.96094
• Sterimol/L: 8.77923

Surface and Volume Properties

• Accessible surface: 300.652
• Positive charged surface: 247.382
• Negative charged surface: 53.2696
• Volume: 127.75
• Hydrophobic surface: 211.911
• Hydrophilic surface: 88.741

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