SIAL-ZINC04517913

MMsINC code: MMs03916442

• 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)=246.97 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: 0.206055
• Sterimol/B1: 2.1159
• Sterimol/B2: 4.86612
• Sterimol/B3: 10.6124
• Sterimol/B4: 12.616
• Sterimol/L: 20.9033

Surface and Volume Properties

• Accessible surface: 1012.91
• Positive charged surface: 720.168
• Negative charged surface: 292.739
• Volume: 637
• Hydrophobic surface: 805.147
• Hydrophilic surface: 207.763

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