NCID-ZINC06041583

MMsINC code: MMs02519777

• Type: Neutral
• Formula: C₂₇H₃₈N₂O₉
• SMILES: O1C(C)C(NC(=O)c2cccc(NC=O)c2OC)C(OC(C)C(OC(=O)CC(C)C)C(CCCC)C1=O)=O
• InChI: InChI=1/C27H38N2O9/c1-7-8-10-19-23(38-21(31)13-15(2)3)17(5)37-27(34)22(16(4)36-26(19)33)29-25(32)18-11-9-12-20(28-14-30)24(18)35-6/h9,11-12,14-17,19,22-23H,7-8,10,13H2,1-6H3,(H,28,30)(H,29,32)/t16-,17+,19-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=240.047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.606 g/mol
• logS: -6.57645
• SlogP: 3.0032
• Reactive groups: 1

Topological Properties

• Globularity: 0.231118
• Sterimol/B1: 2.29744
• Sterimol/B2: 3.97529
• Sterimol/B3: 7.47966
• Sterimol/B4: 11.8602
• Sterimol/L: 18.7692

Surface and Volume Properties

• Accessible surface: 819.461
• Positive charged surface: 570.646
• Negative charged surface: 248.814
• Volume: 501.375
• Hydrophobic surface: 556.335
• Hydrophilic surface: 263.126

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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