PUBCHEM-ZINC05161358

MMsINC code: MMs03216804

• Type: Neutral
• Formula: C₆H₁₃NO₃
• SMILES: O(C(=O)C)CCNCCO
• InChI: InChI=1/C6H13NO3/c1-6(9)10-5-3-7-2-4-8/h7-8H,2-5H2,1H3

Potential Energy
Epot(MMFF94)=19.4138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.174 g/mol
• logS: 0.42953
• SlogP: -0.8686
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847385
• Sterimol/B1: 2.4165
• Sterimol/B2: 2.78275
• Sterimol/B3: 3.34578
• Sterimol/B4: 5.03701
• Sterimol/L: 11.9705

Surface and Volume Properties

• Accessible surface: 367.988
• Positive charged surface: 288.953
• Negative charged surface: 79.0358
• Volume: 148.75
• Hydrophobic surface: 260.972
• Hydrophilic surface: 107.016

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