PUBCHEM-ZINC05282868

MMsINC code: MMs03231386

• Type: Neutral
• Formula: C₈H₁₃NO₂
• SMILES: O=C1CCCCCC1C(=O)N
• InChI: InChI=1/C8H13NO2/c9-8(11)6-4-2-1-3-5-7(6)10/h6H,1-5H2,(H2,9,11)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=19.3284 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.197 g/mol
• logS: -1.42167
• SlogP: 0.6211
• Reactive groups: 0

Topological Properties

• Globularity: 0.16373
• Sterimol/B1: 3.00186
• Sterimol/B2: 3.32592
• Sterimol/B3: 3.55891
• Sterimol/B4: 4.29439
• Sterimol/L: 10.1085

Surface and Volume Properties

• Accessible surface: 329.489
• Positive charged surface: 226.921
• Negative charged surface: 102.568
• Volume: 152.125
• Hydrophobic surface: 205.68
• Hydrophilic surface: 123.809

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