NCID-ZINC01692998

MMsINC code: MMs02324602

• Type: Neutral
• Formula: C₈H₁₇NO
• SMILES: OC(CC)C1NCCCC1
• InChI: InChI=1/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=12.2003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.23 g/mol
• logS: -0.43807
• SlogP: 0.8994
• Reactive groups: 0

Topological Properties

• Globularity: 0.127573
• Sterimol/B1: 2.8614
• Sterimol/B2: 3.34452
• Sterimol/B3: 3.77514
• Sterimol/B4: 3.85016
• Sterimol/L: 11.2298

Surface and Volume Properties

• Accessible surface: 348.976
• Positive charged surface: 283.007
• Negative charged surface: 65.969
• Volume: 162
• Hydrophobic surface: 280.929
• Hydrophilic surface: 68.047

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