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CHEMBLOCK-ZINC01436368

 MMsINC code: MMs00525104
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1317 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: 0.0802209  Sterimol/B1: 2.36233  Sterimol/B2: 4.46998  Sterimol/B3: 6.73329
  Sterimol/B4: 7.1593  Sterimol/L: 19.1193 
 
 Surface and Volume Properties
  Accessible surface: 664.886  Positive charged surface: 413.943  Negative charged surface: 250.943  Volume: 356.75
  Hydrophobic surface: 505.817  Hydrophilic surface: 159.069
 
 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


MMs00525105
CHEMBLOCK-ZINC01436368