NCID-ZINC05844733

MMsINC code: MMs02506401

• Type: Neutral
• Formula: C₃₃H₃₆N₄O₆
• SMILES: Oc1cc(ccc1O)\C=C(/C(=O)NC1CCC(CC1)CC1CCC(NC(=O)\C(=C\c2cc(O)c(O)cc2)\C#N)CC1)\C#N
• InChI: InChI=1/C33H36N4O6/c34-18-24(14-22-5-11-28(38)30(40)16-22)32(42)36-26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)37-33(43)25(19-35)15-23-6-12-29(39)31(41)17-23/h5-6,11-12,14-17,20-21,26-27,38-41H,1-4,7-10,13H2,(H,36,42)(H,37,43)/b24-14+,25-15+/t20-,21-,26-,27+

Potential Energy
Epot(MMFF94)=133.745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.673 g/mol
• logS: -7.01586
• SlogP: 4.76327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0333593
• Sterimol/B1: 3.11374
• Sterimol/B2: 5.46877
• Sterimol/B3: 5.60795
• Sterimol/B4: 6.88141
• Sterimol/L: 27.9802

Surface and Volume Properties

• Accessible surface: 949.599
• Positive charged surface: 592.474
• Negative charged surface: 357.125
• Volume: 555.625
• Hydrophobic surface: 587.318
• Hydrophilic surface: 362.281

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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