NCID-ZINC01710259

MMsINC code: MMs02337431

• Type: Tautomer
• Formula: C₉H₁₇NO
• SMILES: O=C(NCCCC)\C=C/CC
• InChI: InChI=1/C9H17NO/c1-3-5-7-9(11)10-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3,(H,10,11)/b7-5-

Potential Energy
Epot(MMFF94)=15.9841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.241 g/mol
• logS: -2.14916
• SlogP: 1.8689
• Reactive groups: 0

Topological Properties

• Globularity: 0.0357646
• Sterimol/B1: 2.80333
• Sterimol/B2: 3.09263
• Sterimol/B3: 3.21269
• Sterimol/B4: 3.89991
• Sterimol/L: 14.6957

Surface and Volume Properties

• Accessible surface: 413.924
• Positive charged surface: 308.472
• Negative charged surface: 105.452
• Volume: 179.5
• Hydrophobic surface: 314.344
• Hydrophilic surface: 99.58

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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