NCID-ZINC01712067

MMsINC code: MMs02338900

• Type: Neutral
• Formula: C₆H₉NO₅
• SMILES: OC(=O)CCC(=O)CC[N+](=O)[O-]
• InChI: InChI=1/C6H9NO5/c8-5(1-2-6(9)10)3-4-7(11)12/h1-4H2,(H,9,10)

Potential Energy
Epot(MMFF94)=-3.52324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.14 g/mol
• logS: -0.3242
• SlogP: 0.0871
• Reactive groups: 1

Topological Properties

• Globularity: 0.0406193
• Sterimol/B1: 2.47333
• Sterimol/B2: 2.54287
• Sterimol/B3: 2.71105
• Sterimol/B4: 3.69962
• Sterimol/L: 13.5026

Surface and Volume Properties

• Accessible surface: 358.069
• Positive charged surface: 195.265
• Negative charged surface: 162.804
• Volume: 148
• Hydrophobic surface: 146.985
• Hydrophilic surface: 211.084

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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