PUBCHEM-ZINC04213510

MMsINC code: MMs03101790

• Type: Neutral
• Formula: C₃₇H₄₂N₂O₇
• SMILES: O(CC(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)=O)c1nn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1/C37H42N2O7/c1-35-16-14-25(40)18-24(35)12-13-26-28-15-17-37(44,36(28,2)19-30(41)33(26)35)31(42)21-45-32(43)22-46-34-27-10-6-7-11-29(27)39(38-34)20-23-8-4-3-5-9-23/h3-11,18,26,28,30,33,41,44H,12-17,19-22H2,1-2H3/t26-,28-,30-,33+,35-,36-,37-/m0/s1

Potential Energy
Epot(MMFF94)=233.77 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 626.75 g/mol
• logS: -7.64609
• SlogP: 5.0759
• Reactive groups: 1

Topological Properties

• Globularity: 0.0803532
• Sterimol/B1: 3.98216
• Sterimol/B2: 4.76652
• Sterimol/B3: 6.51252
• Sterimol/B4: 8.23941
• Sterimol/L: 23.3216

Surface and Volume Properties

• Accessible surface: 935.242
• Positive charged surface: 592.129
• Negative charged surface: 337.374
• Volume: 593.625
• Hydrophobic surface: 714.944
• Hydrophilic surface: 220.298

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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