PUBCHEM-ZINC05973558

MMsINC code: MMs03469133

• Type: Neutral
• Formula: C₇H₁₅NO₂
• SMILES: OC(CNCCCC)C=O
• InChI: InChI=1/C7H15NO2/c1-2-3-4-8-5-7(10)6-9/h6-8,10H,2-5H2,1H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=16.5796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.202 g/mol
• logS: -0.23169
• SlogP: -0.0641
• Reactive groups: 1

Topological Properties

• Globularity: 0.0629346
• Sterimol/B1: 2.85214
• Sterimol/B2: 2.97673
• Sterimol/B3: 3.13799
• Sterimol/B4: 3.23245
• Sterimol/L: 13.62

Surface and Volume Properties

• Accessible surface: 375.808
• Positive charged surface: 287.045
• Negative charged surface: 88.7627
• Volume: 157.5
• Hydrophobic surface: 229.465
• Hydrophilic surface: 146.343

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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