CHEMSTAR-ZINC04014553

MMsINC code: MMs01086550

• Type: Ionized
• Formula: C₃₂H₃₆N₄O₆-2
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])CCCCCCCCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
• InChI: InChI=1/C32H38N4O6/c37-29(35-27(31(39)40)17-21-19-33-25-13-9-7-11-23(21)25)15-5-3-1-2-4-6-16-30(38)36-28(32(41)42)18-22-20-34-26-14-10-8-12-24(22)26/h7-14,19-20,27-28,33-34H,1-6,15-18H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)/p-2/t27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=73.8509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.662 g/mol
• logS: -6.91506
• SlogP: 2.02454
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637549
• Sterimol/B1: 2.46926
• Sterimol/B2: 4.40023
• Sterimol/B3: 5.46275
• Sterimol/B4: 6.91774
• Sterimol/L: 24.2091

Surface and Volume Properties

• Accessible surface: 906.062
• Positive charged surface: 565.662
• Negative charged surface: 334.931
• Volume: 553.25
• Hydrophobic surface: 592.201
• Hydrophilic surface: 313.861

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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