NCID-ZINC06003403

MMsINC code: MMs02514919

• Type: Neutral
• Formula: C₃₂H₃₇N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)CNC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1/C32H37N3O6/c1-32(2,3)41-31(39)35-27(20-24-15-9-5-10-16-24)30(38)34-26(19-23-13-7-4-8-14-23)29(37)33-21-28(36)40-22-25-17-11-6-12-18-25/h4-18,26-27H,19-22H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)/t26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=152.809 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.663 g/mol
• logS: -7.00151
• SlogP: 3.97584
• Reactive groups: 1

Topological Properties

• Globularity: 0.0637029
• Sterimol/B1: 4.63621
• Sterimol/B2: 4.86497
• Sterimol/B3: 4.9903
• Sterimol/B4: 8.36961
• Sterimol/L: 24.5732

Surface and Volume Properties

• Accessible surface: 899.233
• Positive charged surface: 560.167
• Negative charged surface: 339.066
• Volume: 544
• Hydrophobic surface: 717.379
• Hydrophilic surface: 181.854

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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