NCID-ZINC01705504

MMsINC code: MMs02334015

• Type: Neutral
• Formula: C₇H₁₅NO
• SMILES: OCC1CCN(CC1)C
• InChI: InChI=1/C7H15NO/c1-8-4-2-7(6-9)3-5-8/h7,9H,2-6H2,1H3

Potential Energy
Epot(MMFF94)=10.2152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.203 g/mol
• logS: 0.0854
• SlogP: 0.3205
• Reactive groups: 0

Topological Properties

• Globularity: 0.10851
• Sterimol/B1: 2.68359
• Sterimol/B2: 3.03631
• Sterimol/B3: 3.45226
• Sterimol/B4: 3.90702
• Sterimol/L: 10.7005

Surface and Volume Properties

• Accessible surface: 327.16
• Positive charged surface: 297.182
• Negative charged surface: 29.9774
• Volume: 145.625
• Hydrophobic surface: 276.47
• Hydrophilic surface: 50.69

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