PUBCHEM-ZINC03765210

MMsINC code: MMs03074503

• Type: Neutral
• Formula: C₃₃H₃₄N₂O₄
• SMILES: O(CC)c1ccc(cc1)C(=O)C=1C(N(CCc2c3c([nH]c2)cccc3)C(=O)C=1O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1/C33H34N2O4/c1-5-39-25-16-12-22(13-17-25)30(36)28-29(21-10-14-24(15-11-21)33(2,3)4)35(32(38)31(28)37)19-18-23-20-34-27-9-7-6-8-26(23)27/h6-17,20,29,34,37H,5,18-19H2,1-4H3/t29-/m1/s1

Potential Energy
Epot(MMFF94)=134.723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.645 g/mol
• logS: -8.37904
• SlogP: 6.78057
• Reactive groups: 1

Topological Properties

• Globularity: 0.238141
• Sterimol/B1: 2.93762
• Sterimol/B2: 4.4161
• Sterimol/B3: 8.67549
• Sterimol/B4: 9.39946
• Sterimol/L: 18.7294

Surface and Volume Properties

• Accessible surface: 834.761
• Positive charged surface: 514.882
• Negative charged surface: 315.587
• Volume: 521.75
• Hydrophobic surface: 604.482
• Hydrophilic surface: 230.279

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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