NCID-ZINC04804521

MMsINC code: MMs02408696

• Type: Neutral
• Formula: C₃₁H₃₆N₂O₈
• SMILES: O(C(=O)c1cc(OC)c(OC)c(OC)c1)C1CC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C(C(OC)=O)C1O
• InChI: InChI=1/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1

Potential Energy
Epot(MMFF94)=668.639 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 564.635 g/mol
• logS: -5.02622
• SlogP: 3.60387
• Reactive groups: 0

Topological Properties

• Globularity: 0.119731
• Sterimol/B1: 2.76164
• Sterimol/B2: 6.07487
• Sterimol/B3: 6.22098
• Sterimol/B4: 7.54681
• Sterimol/L: 19.3471

Surface and Volume Properties

• Accessible surface: 760.129
• Positive charged surface: 578.285
• Negative charged surface: 175.863
• Volume: 511.625
• Hydrophobic surface: 645.74
• Hydrophilic surface: 114.389

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0