CHEMSTAR-ZINC04014558

MMsINC code: MMs01086551

• Type: Neutral
• Formula: C₃₂H₃₈N₄O₆
• SMILES: OC(=O)C(NC(=O)CCCCCCCCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)Cc1c2c([nH]c1)cccc2
• 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)/t27-,28+

Potential Energy
Epot(MMFF94)=83.3174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.678 g/mol
• logS: -6.39416
• SlogP: 4.69394
• Reactive groups: 0

Topological Properties

• Globularity: 0.0347477
• Sterimol/B1: 2.40984
• Sterimol/B2: 5.16121
• Sterimol/B3: 6.66113
• Sterimol/B4: 7.65383
• Sterimol/L: 24.5367

Surface and Volume Properties

• Accessible surface: 977.501
• Positive charged surface: 631.779
• Negative charged surface: 339.509
• Volume: 554.125
• Hydrophobic surface: 661.744
• Hydrophilic surface: 315.757

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0