NCID-ZINC04721792

MMsINC code: MMs02397229

• Type: Neutral
• Formula: C₃₅H₃₆N₂O₈
• SMILES: O(CC)c1ccc(NC(Oc2ccc(cc2)C(CCC(O)=O)(C)c2ccc(OC(=O)Nc3ccc(OCC)cc3)cc2)=O)cc1
• InChI: InChI=1/C35H36N2O8/c1-4-42-28-18-10-26(11-19-28)36-33(40)44-30-14-6-24(7-15-30)35(3,23-22-32(38)39)25-8-16-31(17-9-25)45-34(41)37-27-12-20-29(21-13-27)43-5-2/h6-21H,4-5,22-23H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)

Potential Energy
Epot(MMFF94)=181.027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.679 g/mol
• logS: -8.74823
• SlogP: 7.8766
• Reactive groups: 0

Topological Properties

• Globularity: 0.0346796
• Sterimol/B1: 2.0496
• Sterimol/B2: 3.80048
• Sterimol/B3: 4.2863
• Sterimol/B4: 17.4255
• Sterimol/L: 26.0823

Surface and Volume Properties

• Accessible surface: 1020.28
• Positive charged surface: 644.531
• Negative charged surface: 375.754
• Volume: 580.375
• Hydrophobic surface: 737.672
• Hydrophilic surface: 282.608

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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