NCID-ZINC01675674

MMsINC code: MMs02310989

• Type: Neutral
• Formula: C₇H₁₅NO
• SMILES: O=C(CCNCCC)C
• InChI: InChI=1/C7H15NO/c1-3-5-8-6-4-7(2)9/h8H,3-6H2,1-2H3

Potential Energy
Epot(MMFF94)=-1.56235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.203 g/mol
• logS: -0.10709
• SlogP: 0.9651
• Reactive groups: 1

Topological Properties

• Globularity: 0.0416826
• Sterimol/B1: 2.47079
• Sterimol/B2: 2.52523
• Sterimol/B3: 3.01778
• Sterimol/B4: 3.21839
• Sterimol/L: 13.1417

Surface and Volume Properties

• Accessible surface: 362.326
• Positive charged surface: 270.712
• Negative charged surface: 91.6136
• Volume: 149.75
• Hydrophobic surface: 284.013
• Hydrophilic surface: 78.313

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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