PUBCHEM-ZINC03870285

MMsINC code: MMs03079437

• Type: Neutral
• Formula: C₁₁H₁₈N₂O₇
• SMILES: OC(=O)C(NC(=O)CCC(O)=O)CCCC(N)C(O)=O
• InChI: InChI=1/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=24.0965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.272 g/mol
• logS: 0.18886
• SlogP: -0.9972
• Reactive groups: 0

Topological Properties

• Globularity: 0.048171
• Sterimol/B1: 2.72164
• Sterimol/B2: 3.16306
• Sterimol/B3: 4.85523
• Sterimol/B4: 6.18463
• Sterimol/L: 16.5719

Surface and Volume Properties

• Accessible surface: 537.243
• Positive charged surface: 349.031
• Negative charged surface: 188.211
• Volume: 251.75
• Hydrophobic surface: 170.804
• Hydrophilic surface: 366.439

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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