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CHEMBLOCK-ZINC04474062

 MMsINC code: MMs00552411
Type: Neutral
Formula: C22H25NO4
SMILES:   O(c1ccc(NC(=O)C2CCC(C(O)=O)(C)C2(C)C)cc1)c1ccccc1
InChI:   InChI=1/C22H25NO4/c1-21(2)18(13-14-22(21,3)20(25)26)19(24)23-15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,23,24)(H,25,26)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -4.86484  SlogP: 4.9445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891502  Sterimol/B1: 2.64506  Sterimol/B2: 4.52254  Sterimol/B3: 4.58124
  Sterimol/B4: 5.23571  Sterimol/L: 17.289 
 
 Surface and Volume Properties
  Accessible surface: 609.691  Positive charged surface: 372.202  Negative charged surface: 237.488  Volume: 357.375
  Hydrophobic surface: 478.488  Hydrophilic surface: 131.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00552412
CHEMBLOCK-ZINC04474062