PUBCHEM-ZINC02043407

MMsINC code: MMs02864047

• Type: Neutral
• Formula: C₄H₁₁NO₃
• SMILES: OC(C(N)C(O)O)C
• InChI: InChI=1/C4H11NO3/c1-2(6)3(5)4(7)8/h2-4,6-8H,5H2,1H3/t2-,3+/m0/s1

Potential Energy
Epot(MMFF94)=22.9712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.136 g/mol
• logS: 1.11778
• SlogP: -1.9948
• Reactive groups: 0

Topological Properties

• Globularity: 0.258653
• Sterimol/B1: 2.57079
• Sterimol/B2: 3.15792
• Sterimol/B3: 3.81597
• Sterimol/B4: 3.822
• Sterimol/L: 9.30766

Surface and Volume Properties

• Accessible surface: 293.736
• Positive charged surface: 215.523
• Negative charged surface: 78.2132
• Volume: 114.875
• Hydrophobic surface: 90.6958
• Hydrophilic surface: 203.0402

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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