PHARMEK-ZINC01785512

MMsINC code: MMs02621987

• Type: Neutral
• Formula: C₃₁H₃₆N₂O₉
• SMILES: O1C(COC1(C)C)C1OC2OC(OC2C1OC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2)(C)C
• InChI: InChI=1/C31H36N2O9/c1-30(2)37-17-23(40-30)24-25(26-28(39-24)42-31(3,4)41-26)38-27(34)22(14-19-15-32-21-13-9-8-12-20(19)21)33-29(35)36-16-18-10-6-5-7-11-18/h5-13,15,22-26,28,32H,14,16-17H2,1-4H3,(H,33,35)/t22-,23-,24+,25-,26-,28+/m1/s1

Potential Energy
Epot(MMFF94)=147.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.634 g/mol
• logS: -6.59648
• SlogP: 4.21147
• Reactive groups: 0

Topological Properties

• Globularity: 0.201054
• Sterimol/B1: 2.80413
• Sterimol/B2: 4.91676
• Sterimol/B3: 7.82182
• Sterimol/B4: 8.13599
• Sterimol/L: 19.8681

Surface and Volume Properties

• Accessible surface: 854.067
• Positive charged surface: 539.568
• Negative charged surface: 311.827
• Volume: 541.25
• Hydrophobic surface: 644.645
• Hydrophilic surface: 209.422

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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