PUBCHEM-ZINC06924825

MMsINC code: MMs03904229

• Type: Neutral
• Formula: C₃₂H₂₉N₃O₇
• SMILES: O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1ccccc1C(OC)=O
• InChI: InChI=1/C32H29N3O7/c1-41-23-17-13-21(14-18-23)29(37)33-26-9-5-3-7-24(26)30(38)35-28(19-20-11-15-22(36)16-12-20)31(39)34-27-10-6-4-8-25(27)32(40)42-2/h3-18,28,36H,19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t28-/m0/s1

Potential Energy
Epot(MMFF94)=187.834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.598 g/mol
• logS: -7.39696
• SlogP: 4.41947
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875483
• Sterimol/B1: 2.41474
• Sterimol/B2: 2.49784
• Sterimol/B3: 6.25202
• Sterimol/B4: 12.5827
• Sterimol/L: 20.1065

Surface and Volume Properties

• Accessible surface: 851.161
• Positive charged surface: 560.019
• Negative charged surface: 291.142
• Volume: 526.25
• Hydrophobic surface: 710.102
• Hydrophilic surface: 141.059

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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