NIH-ZINC04039392

MMsINC code: MMs02528353

• Type: Neutral
• Formula: C₂₅H₂₉NO₇
• SMILES: O(C)c1cc(ccc1O)C1N(CCCOC)C(=O)C(O)=C1C(=O)c1ccc(OC(C)C)cc1
• InChI: InChI=1/C25H29NO7/c1-15(2)33-18-9-6-16(7-10-18)23(28)21-22(17-8-11-19(27)20(14-17)32-4)26(12-5-13-31-3)25(30)24(21)29/h6-11,14-15,22,27,29H,5,12-13H2,1-4H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=123.736 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.507 g/mol
• logS: -4.60024
• SlogP: 3.8983
• Reactive groups: 1

Topological Properties

• Globularity: 0.10702
• Sterimol/B1: 3.46089
• Sterimol/B2: 4.61289
• Sterimol/B3: 5.05321
• Sterimol/B4: 7.76203
• Sterimol/L: 20.1004

Surface and Volume Properties

• Accessible surface: 753.997
• Positive charged surface: 538.295
• Negative charged surface: 215.702
• Volume: 432.875
• Hydrophobic surface: 529.102
• Hydrophilic surface: 224.895

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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