NCID-ZINC01570960

MMsINC code: MMs02231171

• Type: Neutral
• Formula: C₇H₁₅NO
• SMILES: O=C(C(N)CC(C)C)C
• InChI: InChI=1/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=24.989 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.203 g/mol
• logS: -1.18003
• SlogP: 0.9488
• Reactive groups: 0

Topological Properties

• Globularity: 0.23788
• Sterimol/B1: 2.19683
• Sterimol/B2: 2.67991
• Sterimol/B3: 4.60319
• Sterimol/B4: 4.66724
• Sterimol/L: 10.081

Surface and Volume Properties

• Accessible surface: 337.635
• Positive charged surface: 236.555
• Negative charged surface: 101.08
• Volume: 150.5
• Hydrophobic surface: 212.495
• Hydrophilic surface: 125.14

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