ANALYTICONDISCOVERY-ZINC04200832

MMsINC code: MMs00029578

• Type: Neutral
• Formula: C₃₂H₃₃BrN₄O₈
• SMILES: Brc1ccc(OC)cc1C(=O)NC1C=C(CC(OC(=O)Nc2ccccc2)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C32H33BrN4O8/c1-43-21-10-8-18(9-11-21)14-26(29(34)39)37-30(40)19-15-25(36-31(41)23-17-22(44-2)12-13-24(23)33)28(38)27(16-19)45-32(42)35-20-6-4-3-5-7-20/h3-13,15,17,25-28,38H,14,16H2,1-2H3,(H2,34,39)(H,35,42)(H,36,41)(H,37,40)/t25-,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=153.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 681.54 g/mol
• logS: -7.41954
• SlogP: 3.08577
• Reactive groups: 0

Topological Properties

• Globularity: 0.170114
• Sterimol/B1: 2.92385
• Sterimol/B2: 7.26181
• Sterimol/B3: 9.38094
• Sterimol/B4: 10.7074
• Sterimol/L: 21.0792

Surface and Volume Properties

• Accessible surface: 989.141
• Positive charged surface: 591.346
• Negative charged surface: 397.795
• Volume: 580.625
• Hydrophobic surface: 730.804
• Hydrophilic surface: 258.337

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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