PUBCHEM-ZINC05410597

MMsINC code: MMs03260271

• Type: Neutral
• Formula: C₁₃H₂₄N₂O₈
• SMILES: OC(C(O)C(=O)CNCCCCC(NC=O)C(O)=O)C(O)CO
• InChI: InChI=1/C13H24N2O8/c16-6-10(19)12(21)11(20)9(18)5-14-4-2-1-3-8(13(22)23)15-7-17/h7-8,10-12,14,16,19-21H,1-6H2,(H,15,17)(H,22,23)/t8-,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=77.22 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.341 g/mol
• logS: 0.45133
• SlogP: -3.4104
• Reactive groups: 1

Topological Properties

• Globularity: 0.031738
• Sterimol/B1: 3.08921
• Sterimol/B2: 3.65122
• Sterimol/B3: 4.12227
• Sterimol/B4: 5.16463
• Sterimol/L: 19.3291

Surface and Volume Properties

• Accessible surface: 611.295
• Positive charged surface: 431.178
• Negative charged surface: 180.117
• Volume: 302.125
• Hydrophobic surface: 244.543
• Hydrophilic surface: 366.752

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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