CHEMBLOCK-ZINC03624346

MMsINC code: MMs00538678

• Type: Ionized
• Formula: C₂₁H₂₄NO₆-
• SMILES: O(C)c1cc(ccc1OC)C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1
• InChI: InChI=1/C21H25NO6/c1-4-11-28-16-8-5-14(6-9-16)17(13-20(23)24)22-21(25)15-7-10-18(26-2)19(12-15)27-3/h5-10,12,17H,4,11,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=68.6601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.424 g/mol
• logS: -4.11724
• SlogP: 2.1992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0428324
• Sterimol/B1: 2.86675
• Sterimol/B2: 4.2508
• Sterimol/B3: 4.96405
• Sterimol/B4: 8.60983
• Sterimol/L: 20.2889

Surface and Volume Properties

• Accessible surface: 701.675
• Positive charged surface: 475.193
• Negative charged surface: 226.481
• Volume: 374
• Hydrophobic surface: 539.024
• Hydrophilic surface: 162.651

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