AURORAFEINCHEMIE-ZINC04026874

MMsINC code: MMs00461932

• Type: Ionized
• Formula: C₁₅H₂₃N₂O₈-
• SMILES: O(C(=O)C(NC(=O)CC(NC(=O)C)C(=O)[O-])CCC(OCC)=O)CC
• InChI: InChI=1/C15H24N2O8/c1-4-24-13(20)7-6-10(15(23)25-5-2)17-12(19)8-11(14(21)22)16-9(3)18/h10-11H,4-8H2,1-3H3,(H,16,18)(H,17,19)(H,21,22)/p-1/t10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=22.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.355 g/mol
• logS: -1.6357
• SlogP: -1.9777
• Reactive groups: 1

Topological Properties

• Globularity: 0.140544
• Sterimol/B1: 3.65407
• Sterimol/B2: 4.56265
• Sterimol/B3: 5.91364
• Sterimol/B4: 9.17784
• Sterimol/L: 16.212

Surface and Volume Properties

• Accessible surface: 648.607
• Positive charged surface: 422.005
• Negative charged surface: 226.602
• Volume: 327
• Hydrophobic surface: 400.221
• Hydrophilic surface: 248.386

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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: 0