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CHEMBLOCK-ZINC04580592

 MMsINC code: MMs00559115
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C(C)(C)C)CC(O)=O
InChI:   InChI=1/C21H25NO4/c1-21(2,3)16-9-5-15(6-10-16)20(25)22-18(13-19(23)24)14-7-11-17(26-4)12-8-14/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -5.24663  SlogP: 4.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883813  Sterimol/B1: 3.5207  Sterimol/B2: 4.44369  Sterimol/B3: 6.08826
  Sterimol/B4: 6.94169  Sterimol/L: 16.6679 
 
 Surface and Volume Properties
  Accessible surface: 639.866  Positive charged surface: 416.816  Negative charged surface: 223.05  Volume: 355
  Hydrophobic surface: 464.923  Hydrophilic surface: 174.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00559116
CHEMBLOCK-ZINC04580592