PUBCHEM-ZINC06600081

MMsINC code: MMs03815327

• Type: Neutral
• Formula: C₂₉H₃₈N₂O₆
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)ccc1)CCCOCC)cccc2
• InChI: InChI=1/C29H38N2O6/c1-3-35-18-10-17-31(29(33)26-20-36-24-15-7-8-16-25(24)37-26)27(21-11-9-14-23(19-21)34-2)28(32)30-22-12-5-4-6-13-22/h7-9,11,14-16,19,22,26-27H,3-6,10,12-13,17-18,20H2,1-2H3,(H,30,32)/t26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=161.546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.631 g/mol
• logS: -5.83467
• SlogP: 4.3759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0889275
• Sterimol/B1: 2.37313
• Sterimol/B2: 4.39554
• Sterimol/B3: 4.59679
• Sterimol/B4: 15.4216
• Sterimol/L: 19.3215

Surface and Volume Properties

• Accessible surface: 857.753
• Positive charged surface: 632.328
• Negative charged surface: 225.425
• Volume: 503.875
• Hydrophobic surface: 770.79
• Hydrophilic surface: 86.963

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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