NCID-ZINC01702623

MMsINC code: MMs02331893

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=68.1402 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: 0.457287
• Sterimol/B1: 2.08873
• Sterimol/B2: 3.36946
• Sterimol/B3: 3.61083
• Sterimol/B4: 6.54614
• Sterimol/L: 8.88175

Surface and Volume Properties

• Accessible surface: 313.278
• Positive charged surface: 215.234
• Negative charged surface: 98.0436
• Volume: 144.25
• Hydrophobic surface: 127.051
• Hydrophilic surface: 186.227

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