PUBCHEM-ZINC03871133

MMsINC code: MMs03080223

• Type: Neutral
• Formula: C₁₅H₂₄N₂O₆
• SMILES: O1C(CO)(C)C(O)(C)C(C)(C)C1(N1C=C(CO)C(=O)NC1=O)C
• InChI: InChI=1/C15H24N2O6/c1-12(2)14(4,22)13(3,8-19)23-15(12,5)17-6-9(7-18)10(20)16-11(17)21/h6,18-19,22H,7-8H2,1-5H3,(H,16,20,21)/t13-,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=143.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.365 g/mol
• logS: -1.64341
• SlogP: -0.311
• Reactive groups: 0

Topological Properties

• Globularity: 0.186096
• Sterimol/B1: 2.14784
• Sterimol/B2: 3.95921
• Sterimol/B3: 4.36535
• Sterimol/B4: 7.09186
• Sterimol/L: 12.6877

Surface and Volume Properties

• Accessible surface: 503.92
• Positive charged surface: 339.694
• Negative charged surface: 164.226
• Volume: 292.875
• Hydrophobic surface: 203.934
• Hydrophilic surface: 299.986

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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