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CHEMBLOCK-ZINC01436367

 MMsINC code: MMs00525102
Type: Neutral
Formula: C21H25NO4
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C21H25NO4/c1-15(2)12-13-26-18-10-8-17(9-11-18)21(25)22-19(14-20(23)24)16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.78647  SlogP: 4.1528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726693  Sterimol/B1: 3.41832  Sterimol/B2: 5.15079  Sterimol/B3: 5.4779
  Sterimol/B4: 6.49367  Sterimol/L: 18.7922 
 
 Surface and Volume Properties
  Accessible surface: 660.759  Positive charged surface: 405.783  Negative charged surface: 254.976  Volume: 356.375
  Hydrophobic surface: 497.686  Hydrophilic surface: 163.073
 
 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


MMs00525103
CHEMBLOCK-ZINC01436367