PUBCHEM-ZINC05380644

MMsINC code: MMs03252648

• Type: Neutral
• Formula: C₁₂H₂₃NO₆
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCC(C)C
• InChI: InChI=1/C12H23NO6/c1-6(2)5-18-12-9(13-7(3)15)11(17)10(16)8(4-14)19-12/h6,8-12,14,16-17H,4-5H2,1-3H3,(H,13,15)/t8-,9+,10+,11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=73.0971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.317 g/mol
• logS: -0.20845
• SlogP: -1.3973
• Reactive groups: 0

Topological Properties

• Globularity: 0.145618
• Sterimol/B1: 2.36526
• Sterimol/B2: 3.83359
• Sterimol/B3: 3.85799
• Sterimol/B4: 7.85645
• Sterimol/L: 14.2566

Surface and Volume Properties

• Accessible surface: 510.347
• Positive charged surface: 383.596
• Negative charged surface: 126.751
• Volume: 263
• Hydrophobic surface: 310.866
• Hydrophilic surface: 199.481

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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