PUBCHEM-ZINC07058899

MMsINC code: MMs03910698

• Type: Neutral
• Formula: C₂₉H₃₆N₂O₆
• SMILES: O1CCCC1CN(C(C(=O)NC1CCCCC1)c1ccc(OC)cc1)C(=O)C1Oc2c(OC1)cccc2
• InChI: InChI=1/C29H36N2O6/c1-34-22-15-13-20(14-16-22)27(28(32)30-21-8-3-2-4-9-21)31(18-23-10-7-17-35-23)29(33)26-19-36-24-11-5-6-12-25(24)37-26/h5-6,11-16,21,23,26-27H,2-4,7-10,17-19H2,1H3,(H,30,32)/t23-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=179.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.615 g/mol
• logS: -5.85807
• SlogP: 4.1283
• Reactive groups: 0

Topological Properties

• Globularity: 0.136531
• Sterimol/B1: 2.50555
• Sterimol/B2: 4.5839
• Sterimol/B3: 5.31851
• Sterimol/B4: 12.4099
• Sterimol/L: 19.0899

Surface and Volume Properties

• Accessible surface: 791.188
• Positive charged surface: 568.718
• Negative charged surface: 222.47
• Volume: 487.125
• Hydrophobic surface: 713.93
• Hydrophilic surface: 77.258

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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