AURORAFEINCHEMIE-ZINC04352858

MMsINC code: MMs00469557

• Type: Neutral
• Formula: C₃₆H₃₅NO₉
• SMILES: O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(O)=O)C(OC(CNC(C)c1ccccc1)COCc1ccccc1)=O
• InChI: InChI=1/C36H35NO9/c1-25(27-16-8-3-9-17-27)37-22-30(24-43-23-26-14-6-2-7-15-26)44-36(42)32(46-35(41)29-20-12-5-13-21-29)31(33(38)39)45-34(40)28-18-10-4-11-19-28/h2-21,25,30-32,37H,22-24H2,1H3,(H,38,39)/t25-,30-,31+,32+/m0/s1

Potential Energy
Epot(MMFF94)=170.204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 625.674 g/mol
• logS: -8.11928
• SlogP: 5.3635
• Reactive groups: 0

Topological Properties

• Globularity: 0.212273
• Sterimol/B1: 2.18865
• Sterimol/B2: 5.36034
• Sterimol/B3: 7.5574
• Sterimol/B4: 8.94808
• Sterimol/L: 19.8825

Surface and Volume Properties

• Accessible surface: 979.002
• Positive charged surface: 572.71
• Negative charged surface: 406.293
• Volume: 596.375
• Hydrophobic surface: 836.083
• Hydrophilic surface: 142.919

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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