PUBCHEM-ZINC06385628

MMsINC code: MMs03699856

• Type: Neutral
• Formula: C₇H₁₅NO₂
• SMILES: O(C(=O)CCC(N)C)CC
• InChI: InChI=1/C7H15NO2/c1-3-10-7(9)5-4-6(2)8/h6H,3-5,8H2,1-2H3/t6-/m0/s1

Potential Energy
Epot(MMFF94)=0.866331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.202 g/mol
• logS: -0.42818
• SlogP: 0.6769
• Reactive groups: 1

Topological Properties

• Globularity: 0.0520439
• Sterimol/B1: 2.77377
• Sterimol/B2: 2.91183
• Sterimol/B3: 3.08236
• Sterimol/B4: 3.51284
• Sterimol/L: 13.3616

Surface and Volume Properties

• Accessible surface: 374.997
• Positive charged surface: 284.5
• Negative charged surface: 90.4971
• Volume: 156.875
• Hydrophobic surface: 238.36
• Hydrophilic surface: 136.637

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