PUBCHEM-ZINC02036657

MMsINC code: MMs02861384

• Type: Neutral
• Formula: C₆H₁₃NO₃
• SMILES: OC(=O)C(NO)C(C)(C)C
• InChI: InChI=1/C6H13NO3/c1-6(2,3)4(7-10)5(8)9/h4,7,10H,1-3H3,(H,8,9)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=68.0477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.174 g/mol
• logS: -0.01365
• SlogP: 0.4645
• Reactive groups: 0

Topological Properties

• Globularity: 0.45762
• Sterimol/B1: 2.15601
• Sterimol/B2: 4.07548
• Sterimol/B3: 4.5618
• Sterimol/B4: 4.82594
• Sterimol/L: 8.88049

Surface and Volume Properties

• Accessible surface: 312.8
• Positive charged surface: 215.487
• Negative charged surface: 97.3129
• Volume: 144.375
• Hydrophobic surface: 126.312
• Hydrophilic surface: 186.488

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1