PUBCHEM-ZINC01529588

MMsINC code: MMs02812941

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

Potential Energy
Epot(MMFF94)=-4.98802 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: 0.030915
• Sterimol/B1: 2.37522
• Sterimol/B2: 2.37538
• Sterimol/B3: 2.41517
• Sterimol/B4: 3.73065
• Sterimol/L: 14.2968

Surface and Volume Properties

• Accessible surface: 374.835
• Positive charged surface: 258.415
• Negative charged surface: 116.419
• Volume: 155.625
• Hydrophobic surface: 220.305
• Hydrophilic surface: 154.53

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