PUBCHEM-ZINC06195988

MMsINC code: MMs03600067

• Type: Neutral
• Formula: C₂₆H₃₂N₂O₆
• SMILES: O(CC)c1cc(ccc1O)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1cc(C)c(OC)cc1
• InChI: InChI=1/C26H32N2O6/c1-6-34-21-15-17(8-10-19(21)29)23-22(24(30)18-9-11-20(33-5)16(2)14-18)25(31)26(32)28(23)13-7-12-27(3)4/h8-11,14-15,22-23,29H,6-7,12-13H2,1-5H3/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=112.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.55 g/mol
• logS: -4.08709
• SlogP: 3.10662
• Reactive groups: 0

Topological Properties

• Globularity: 0.194291
• Sterimol/B1: 2.13671
• Sterimol/B2: 2.50569
• Sterimol/B3: 8.00102
• Sterimol/B4: 10.0827
• Sterimol/L: 19.397

Surface and Volume Properties

• Accessible surface: 812.775
• Positive charged surface: 588.66
• Negative charged surface: 224.115
• Volume: 457.75
• Hydrophobic surface: 632.736
• Hydrophilic surface: 180.039

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: 0
• Oprea's lead like rule: 1