NCID-ZINC04821790

MMsINC code: MMs02409469

• Type: Neutral
• Formula: C₃₂H₃₉N₃O₆
• SMILES: O(C)C1C(C2C(CC1OC(=O)c1cc(N(C)C)ccc1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O
• InChI: InChI=1/C32H39N3O6/c1-34(2)20-8-6-7-18(13-20)31(36)41-27-14-19-17-35-12-11-23-22-10-9-21(38-3)15-25(22)33-29(23)26(35)16-24(19)28(30(27)39-4)32(37)40-5/h6-10,13,15,19,24,26-28,30,33H,11-12,14,16-17H2,1-5H3/t19-,24+,26-,27-,28+,30+/m1/s1

Potential Energy
Epot(MMFF94)=684.036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.679 g/mol
• logS: -5.19805
• SlogP: 4.30677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0732833
• Sterimol/B1: 2.18372
• Sterimol/B2: 3.99994
• Sterimol/B3: 4.49902
• Sterimol/B4: 12.9946
• Sterimol/L: 21.5676

Surface and Volume Properties

• Accessible surface: 813.551
• Positive charged surface: 653.412
• Negative charged surface: 154.729
• Volume: 527.375
• Hydrophobic surface: 748.68
• Hydrophilic surface: 64.871

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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