SIAL-ZINC04522968

MMsINC code: MMs03916732

• Type: Neutral
• Formula: C₃₉H₃₇N₅O₇
• SMILES: O1C(COC(=O)COc2ccccc2)C(OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)CC1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C39H37N5O7/c1-46-29-17-13-27(14-18-29)39(26-9-5-3-6-10-26,28-15-19-30(47-2)20-16-28)51-32-21-34(44-25-43-36-37(40)41-24-42-38(36)44)50-33(32)22-49-35(45)23-48-31-11-7-4-8-12-31/h3-20,24-25,32-34H,21-23H2,1-2H3,(H2,40,41,42)/t32-,33+,34-/m0/s1

Potential Energy
Epot(MMFF94)=242.593 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 687.753 g/mol
• logS: -9.57206
• SlogP: 6.1197
• Reactive groups: 1

Topological Properties

• Globularity: 0.190271
• Sterimol/B1: 2.78934
• Sterimol/B2: 4.23882
• Sterimol/B3: 9.7482
• Sterimol/B4: 13.0994
• Sterimol/L: 22.0831

Surface and Volume Properties

• Accessible surface: 1030.68
• Positive charged surface: 728.395
• Negative charged surface: 302.285
• Volume: 641.125
• Hydrophobic surface: 810.488
• Hydrophilic surface: 220.192

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0