PUBCHEM-ZINC05224126

MMsINC code: MMs03225245

• Type: Neutral
• Formula: C₃₃H₃₂N₂O₈
• SMILES: O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)CC1N1C=C(COCc2ccccc2)C(=O)NC1=O
• InChI: InChI=1/C33H32N2O8/c1-21-8-12-24(13-9-21)31(37)41-20-28-27(43-32(38)25-14-10-22(2)11-15-25)16-29(42-28)35-17-26(30(36)34-33(35)39)19-40-18-23-6-4-3-5-7-23/h3-15,17,27-29H,16,18-20H2,1-2H3,(H,34,36,39)/t27-,28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=102.436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.625 g/mol
• logS: -7.90115
• SlogP: 4.71974
• Reactive groups: 0

Topological Properties

• Globularity: 0.11249
• Sterimol/B1: 1.969
• Sterimol/B2: 5.51843
• Sterimol/B3: 5.68763
• Sterimol/B4: 16.1776
• Sterimol/L: 20.2523

Surface and Volume Properties

• Accessible surface: 974.518
• Positive charged surface: 581.085
• Negative charged surface: 393.433
• Volume: 551.375
• Hydrophobic surface: 790.576
• Hydrophilic surface: 183.942

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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