NCID-ZINC01705697

MMsINC code: MMs02334186

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

Potential Energy
Epot(MMFF94)=1.98733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.203 g/mol
• logS: -0.2951
• SlogP: 0.9651
• Reactive groups: 1

Topological Properties

• Globularity: 0.0414655
• Sterimol/B1: 2.49816
• Sterimol/B2: 2.56804
• Sterimol/B3: 2.8275
• Sterimol/B4: 3.17241
• Sterimol/L: 13.3446

Surface and Volume Properties

• Accessible surface: 359.547
• Positive charged surface: 296.328
• Negative charged surface: 63.2188
• Volume: 150.125
• Hydrophobic surface: 282.384
• Hydrophilic surface: 77.163

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