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PUBCHEM-ZINC06308347

 MMsINC code: MMs03669174
Type: Neutral
Formula: C22H29NO4
SMILES:   O=C1CC(CC(=O)C1/C(=N/CCCCCC(O)=O)/Cc1ccccc1)(C)C
InChI:   InChI=1/C22H29NO4/c1-22(2)14-18(24)21(19(25)15-22)17(13-16-9-5-3-6-10-16)23-12-8-4-7-11-20(26)27/h3,5-6,9-10,21H,4,7-8,11-15H2,1-2H3,(H,26,27)/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -3.89317  SlogP: 3.88947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794127  Sterimol/B1: 3.31415  Sterimol/B2: 3.87723  Sterimol/B3: 3.89455
  Sterimol/B4: 11.0599  Sterimol/L: 16.2504 
 
 Surface and Volume Properties
  Accessible surface: 658.943  Positive charged surface: 407.568  Negative charged surface: 251.375  Volume: 376.625
  Hydrophobic surface: 457.39  Hydrophilic surface: 201.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03669175
PUBCHEM-ZINC06308347


MMs03669176
PUBCHEM-ZINC06308347


MMs03669177
PUBCHEM-ZINC06308347