NCID-ZINC01759077

MMsINC code: MMs02366342

• Type: Neutral
• Formula: C₇H₁₇NO
• SMILES: OC(C(N)CC)CCC
• InChI: InChI=1/C7H17NO/c1-3-5-7(9)6(8)4-2/h6-7,9H,3-5,8H2,1-2H3/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=14.3548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.219 g/mol
• logS: -0.65254
• SlogP: 0.8847
• Reactive groups: 0

Topological Properties

• Globularity: 0.113896
• Sterimol/B1: 2.70268
• Sterimol/B2: 3.18301
• Sterimol/B3: 3.47463
• Sterimol/B4: 3.68746
• Sterimol/L: 12.23

Surface and Volume Properties

• Accessible surface: 348.83
• Positive charged surface: 264.217
• Negative charged surface: 84.6137
• Volume: 152.25
• Hydrophobic surface: 230.908
• Hydrophilic surface: 117.922

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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