NCID-ZINC01605229

MMsINC code: MMs02257491

• Type: Neutral
• Formula: C₇H₁₅NO₂
• SMILES: O(C(=O)CNC(C)C)CC
• InChI: InChI=1/C7H15NO2/c1-4-10-7(9)5-8-6(2)3/h6,8H,4-5H2,1-3H3

Potential Energy
Epot(MMFF94)=21.9887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.202 g/mol
• logS: -0.74728
• SlogP: 0.5475
• Reactive groups: 1

Topological Properties

• Globularity: 0.0591372
• Sterimol/B1: 2.73492
• Sterimol/B2: 3.19996
• Sterimol/B3: 3.22809
• Sterimol/B4: 3.74437
• Sterimol/L: 13.1902

Surface and Volume Properties

• Accessible surface: 377.509
• Positive charged surface: 279.108
• Negative charged surface: 98.4007
• Volume: 159.375
• Hydrophobic surface: 256.268
• Hydrophilic surface: 121.241

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