AURORAFEINCHEMIE-ZINC04352916

MMsINC code: MMs00469604

• Type: Neutral
• Formula: C₃₅H₂₈N₂O₅
• SMILES: OC(=O)C1C2c3c(C(c4c2cccc4)C1NC(=O)NC1C2c4c(C(c5c2cccc5)C1C(O)=O)cccc4)cccc3
• InChI: InChI=1/C35H28N2O5/c38-33(39)29-25-17-9-1-5-13-21(17)27(22-14-6-2-10-18(22)25)31(29)36-35(42)37-32-28-23-15-7-3-11-19(23)26(30(32)34(40)41)20-12-4-8-16-24(20)28/h1-16,25-32H,(H,38,39)(H,40,41)(H2,36,37,42)/t25-,26-,27+,28+,29-,30+,31-,32-/m1/s1

Potential Energy
Epot(MMFF94)=139.512 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.618 g/mol
• logS: -6.41429
• SlogP: 5.0064
• Reactive groups: 1

Topological Properties

• Globularity: 0.13663
• Sterimol/B1: 2.72128
• Sterimol/B2: 2.93834
• Sterimol/B3: 7.02903
• Sterimol/B4: 8.7983
• Sterimol/L: 18.9309

Surface and Volume Properties

• Accessible surface: 809.857
• Positive charged surface: 479.287
• Negative charged surface: 330.569
• Volume: 511.625
• Hydrophobic surface: 653.726
• Hydrophilic surface: 156.131

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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