PUBCHEM-ZINC05178844

MMsINC code: MMs03221057

• Type: Neutral
• Formula: C₂H₅NO₄
• SMILES: O([N+](=O)[O-])CCO
• InChI: InChI=1/C2H5NO4/c4-1-2-7-3(5)6/h4H,1-2H2

Potential Energy
Epot(MMFF94)=12.5394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.065 g/mol
• logS: -0.28149
• SlogP: -0.813
• Reactive groups: 1

Topological Properties

• Globularity: 0.100317
• Sterimol/B1: 2.5312
• Sterimol/B2: 2.70971
• Sterimol/B3: 2.8623
• Sterimol/B4: 3.21929
• Sterimol/L: 8.93902

Surface and Volume Properties

• Accessible surface: 255.766
• Positive charged surface: 136.102
• Negative charged surface: 119.665
• Volume: 82.25
• Hydrophobic surface: 94.3618
• Hydrophilic surface: 161.4042

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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