AURORAFEINCHEMIE-ZINC02037878

MMsINC code: MMs00449317

• Type: Neutral
• Formula: C₇H₁₃NO₄
• SMILES: OC(=O)CCCNCCC(O)=O
• InChI: InChI=1/C7H13NO4/c9-6(10)2-1-4-8-5-3-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)

Potential Energy
Epot(MMFF94)=-14.5953 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.184 g/mol
• logS: 0.68523
• SlogP: -0.0845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0289092
• Sterimol/B1: 2.44859
• Sterimol/B2: 2.49592
• Sterimol/B3: 2.84625
• Sterimol/B4: 3.49811
• Sterimol/L: 15.2188

Surface and Volume Properties

• Accessible surface: 392.425
• Positive charged surface: 273.378
• Negative charged surface: 119.046
• Volume: 164.5
• Hydrophobic surface: 177.959
• Hydrophilic surface: 214.466

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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