NCID-ZINC05202740

MMsINC code: MMs02448262

• Type: Neutral
• Formula: C₈H₁₅NO
• SMILES: O=C(CC)C1NCCCC1
• InChI: InChI=1/C8H15NO/c1-2-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=17.0608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.214 g/mol
• logS: -0.65211
• SlogP: 1.1076
• Reactive groups: 1

Topological Properties

• Globularity: 0.0966629
• Sterimol/B1: 2.72808
• Sterimol/B2: 3.18815
• Sterimol/B3: 3.46415
• Sterimol/B4: 3.77783
• Sterimol/L: 11.4897

Surface and Volume Properties

• Accessible surface: 344.859
• Positive charged surface: 268.756
• Negative charged surface: 76.1033
• Volume: 154.25
• Hydrophobic surface: 273.163
• Hydrophilic surface: 71.696

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