ACROSORGANICS-ZINC00152726

MMsINC code: MMs00004653

• Type: Neutral
• Formula: C₆H₁₃NO
• SMILES: OC1CCCCC1N
• InChI: InChI=1/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=13.1086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.176 g/mol
• logS: -0.03528
• SlogP: 0.2486
• Reactive groups: 0

Topological Properties

• Globularity: 0.31973
• Sterimol/B1: 2.30486
• Sterimol/B2: 2.89079
• Sterimol/B3: 3.1351
• Sterimol/B4: 5.14163
• Sterimol/L: 8.75938

Surface and Volume Properties

• Accessible surface: 289.271
• Positive charged surface: 235.713
• Negative charged surface: 53.5581
• Volume: 124.875
• Hydrophobic surface: 196.309
• Hydrophilic surface: 92.962

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