PUBCHEM-ZINC05852946

MMsINC code: MMs03417894

• Type: Neutral
• Formula: C₇H₁₅NO₂
• SMILES: O(C(=O)CCNCC)CC
• InChI: InChI=1/C7H15NO2/c1-3-8-6-5-7(9)10-4-2/h8H,3-6H2,1-2H3

Potential Energy
Epot(MMFF94)=-3.54677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.202 g/mol
• logS: -0.30199
• SlogP: 0.5491
• Reactive groups: 1

Topological Properties

• Globularity: 0.0317826
• Sterimol/B1: 2.39459
• Sterimol/B2: 2.42912
• Sterimol/B3: 2.55454
• Sterimol/B4: 3.54437
• Sterimol/L: 14.5231

Surface and Volume Properties

• Accessible surface: 387.44
• Positive charged surface: 300.129
• Negative charged surface: 87.3114
• Volume: 159.5
• Hydrophobic surface: 280.851
• Hydrophilic surface: 106.589

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