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CHEMBLOCK-ZINC04743381

 MMsINC code: MMs00575641
Type: Neutral
Formula: C22H27NO5
SMILES:   O(C)c1cc(OC)ccc1C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H27NO5/c1-22(2,3)15-8-6-14(7-9-15)18(13-20(24)25)23-21(26)17-11-10-16(27-4)12-19(17)28-5/h6-12,18H,13H2,1-5H3,(H,23,26)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -5.29701  SlogP: 4.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06788  Sterimol/B1: 3.94074  Sterimol/B2: 3.94208  Sterimol/B3: 5.41747
  Sterimol/B4: 6.91284  Sterimol/L: 17.1912 
 
 Surface and Volume Properties
  Accessible surface: 668.155  Positive charged surface: 471.789  Negative charged surface: 196.367  Volume: 379.25
  Hydrophobic surface: 497.42  Hydrophilic surface: 170.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules


MMs00575642
CHEMBLOCK-ZINC04743381