PUBCHEM-ZINC06196000

MMsINC code: MMs03600102

• Type: Neutral
• Formula: C₂₉H₃₈N₂O₆
• SMILES: O(CC(C)C)c1ccc(cc1C)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cc(OCC)c(O)cc1
• InChI: InChI=1/C29H38N2O6/c1-7-36-24-16-20(9-11-22(24)32)26-25(28(34)29(35)31(26)14-8-13-30(5)6)27(33)21-10-12-23(19(4)15-21)37-17-18(2)3/h9-12,15-16,18,25-26,32H,7-8,13-14,17H2,1-6H3/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=114.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.631 g/mol
• logS: -4.81784
• SlogP: 4.13282
• Reactive groups: 0

Topological Properties

• Globularity: 0.114081
• Sterimol/B1: 2.10555
• Sterimol/B2: 2.61747
• Sterimol/B3: 7.91033
• Sterimol/B4: 11.2819
• Sterimol/L: 21.7328

Surface and Volume Properties

• Accessible surface: 895.058
• Positive charged surface: 631.436
• Negative charged surface: 263.622
• Volume: 509.5
• Hydrophobic surface: 676.382
• Hydrophilic surface: 218.676

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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