PUBCHEM-ZINC01529717

MMsINC code: MMs02813017

• Type: Neutral
• Formula: C₆H₉NO₄
• SMILES: OC(=O)C(=O)CCC(=O)NC
• InChI: InChI=1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)

Potential Energy
Epot(MMFF94)=12.4494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.141 g/mol
• logS: 0.14586
• SlogP: -0.8337
• Reactive groups: 0

Topological Properties

• Globularity: 0.026353
• Sterimol/B1: 2.37494
• Sterimol/B2: 2.37539
• Sterimol/B3: 2.98132
• Sterimol/B4: 3.64972
• Sterimol/L: 13.11

Surface and Volume Properties

• Accessible surface: 349.293
• Positive charged surface: 244.362
• Negative charged surface: 104.931
• Volume: 140
• Hydrophobic surface: 153.508
• Hydrophilic surface: 195.785

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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