PUBCHEM-ZINC05963143

MMsINC code: MMs03463475

• Type: Neutral
• Formula: C₁₃H₂₁N₃O₆
• SMILES: O(C(=O)\C=C\C(=O)NCC(N)C(=O)NC(C(C)C)C(O)=O)C
• InChI: InChI=1/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/b5-4+/t8-,11+/m1/s1

Potential Energy
Epot(MMFF94)=62.0432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.326 g/mol
• logS: -1.26762
• SlogP: -1.6155
• Reactive groups: 0

Topological Properties

• Globularity: 0.052567
• Sterimol/B1: 2.51952
• Sterimol/B2: 3.32801
• Sterimol/B3: 4.73946
• Sterimol/B4: 6.16159
• Sterimol/L: 18.9637

Surface and Volume Properties

• Accessible surface: 580.645
• Positive charged surface: 395.723
• Negative charged surface: 184.922
• Volume: 290.75
• Hydrophobic surface: 284.762
• Hydrophilic surface: 295.883

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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