PUBCHEM-ZINC05471990

MMsINC code: MMs03279323

• Type: Neutral
• Formula: C₇H₁₃NO₃
• SMILES: OC(=O)CCCC(=O)NCC
• InChI: InChI=1/C7H13NO3/c1-2-8-6(9)4-3-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=-5.41144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.185 g/mol
• logS: -0.05177
• SlogP: 0.3774
• Reactive groups: 0

Topological Properties

• Globularity: 0.0299482
• Sterimol/B1: 2.37495
• Sterimol/B2: 2.3754
• Sterimol/B3: 2.43758
• Sterimol/B4: 3.52764
• Sterimol/L: 14.2889

Surface and Volume Properties

• Accessible surface: 376.567
• Positive charged surface: 268.363
• Negative charged surface: 108.204
• Volume: 156.5
• Hydrophobic surface: 205.897
• Hydrophilic surface: 170.67

Pharmacophoric Properties

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