NCID-ZINC06004030

MMsINC code: MMs02515212

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₈
• SMILES: O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CNC(=O)\C=C\c1cc(OC)c(OC)cc1)C(O)=O
• InChI: InChI=1/C25H28N2O8/c1-32-19-9-5-16(13-21(19)34-3)7-11-23(28)26-15-18(25(30)31)27-24(29)12-8-17-6-10-20(33-2)22(14-17)35-4/h5-14,18H,15H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/b11-7+,12-8+/t18-/m0/s1

Potential Energy
Epot(MMFF94)=135.969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.505 g/mol
• logS: -4.68048
• SlogP: 2.1332
• Reactive groups: 0

Topological Properties

• Globularity: 0.0636572
• Sterimol/B1: 2.3894
• Sterimol/B2: 2.81734
• Sterimol/B3: 6.44983
• Sterimol/B4: 13.4708
• Sterimol/L: 22.0818

Surface and Volume Properties

• Accessible surface: 853.619
• Positive charged surface: 595.196
• Negative charged surface: 258.423
• Volume: 453.125
• Hydrophobic surface: 648.857
• Hydrophilic surface: 204.762

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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