IBS-ZINC02434401

MMsINC code: MMs01862992

• Type: Neutral
• Formula: C₂₅H₂₇NO₇
• SMILES: O(C)c1cc(ccc1O)C1N(CCCOC)C(=O)C(O)=C1C(=O)c1ccc(OCC=C)cc1
• InChI: InChI=1/C25H27NO7/c1-4-13-33-18-9-6-16(7-10-18)23(28)21-22(17-8-11-19(27)20(15-17)32-3)26(12-5-14-31-2)25(30)24(21)29/h4,6-11,15,22,27,29H,1,5,12-14H2,2-3H3/t22-/m1/s1

Potential Energy
Epot(MMFF94)=117.828 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.491 g/mol
• logS: -4.44205
• SlogP: 3.6759
• Reactive groups: 1

Topological Properties

• Globularity: 0.186919
• Sterimol/B1: 2.57004
• Sterimol/B2: 6.03892
• Sterimol/B3: 6.62822
• Sterimol/B4: 7.47842
• Sterimol/L: 19.623

Surface and Volume Properties

• Accessible surface: 761.317
• Positive charged surface: 529.171
• Negative charged surface: 232.147
• Volume: 429.875
• Hydrophobic surface: 518.99
• Hydrophilic surface: 242.327

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: 0