PUBCHEM-ZINC05719004

MMsINC code: MMs03357623

• Type: Ionized
• Formula: C₂₁H₂₄NO₆-
• SMILES: O(C)c1cc(C(=O)[O-])c(NC(=O)COc2ccc(cc2)C(CC)C)cc1OC
• InChI: InChI=1/C21H25NO6/c1-5-13(2)14-6-8-15(9-7-14)28-12-20(23)22-17-11-19(27-4)18(26-3)10-16(17)21(24)25/h6-11,13H,5,12H2,1-4H3,(H,22,23)(H,24,25)/p-1/t13-/m1/s1

Potential Energy
Epot(MMFF94)=79.0851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.424 g/mol
• logS: -5.78188
• SlogP: 2.5983
• Reactive groups: 0

Topological Properties

• Globularity: 0.0184741
• Sterimol/B1: 2.45006
• Sterimol/B2: 5.05478
• Sterimol/B3: 5.09119
• Sterimol/B4: 6.10712
• Sterimol/L: 21.6833

Surface and Volume Properties

• Accessible surface: 693.048
• Positive charged surface: 473.745
• Negative charged surface: 219.303
• Volume: 373.25
• Hydrophobic surface: 519.902
• Hydrophilic surface: 173.146

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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