PUBCHEM-ZINC06795430

MMsINC code: MMs03862940

• Type: Ionized
• Formula: C₂₁H₂₈N₂O₆-2
• SMILES: O=C(NC(CNC(=O)C1C2CC(CC2)C1C(=O)[O-])C)C1C2CC(CC2)C1C(=O)[O-]
• InChI: InChI=1/C21H30N2O6/c1-9(23-19(25)15-11-3-5-13(7-11)17(15)21(28)29)8-22-18(24)14-10-2-4-12(6-10)16(14)20(26)27/h9-17H,2-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/p-2/t9-,10-,11-,12+,13+,14-,15-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=74.9237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.463 g/mol
• logS: -3.79339
• SlogP: -1.5683
• Reactive groups: 0

Topological Properties

• Globularity: 0.0988247
• Sterimol/B1: 2.35217
• Sterimol/B2: 4.44737
• Sterimol/B3: 5.09721
• Sterimol/B4: 7.75774
• Sterimol/L: 17.1083

Surface and Volume Properties

• Accessible surface: 654.561
• Positive charged surface: 429.399
• Negative charged surface: 225.162
• Volume: 375.375
• Hydrophobic surface: 453.549
• Hydrophilic surface: 201.012

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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