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CHEMBLOCK-ZINC03623688

 MMsINC code: MMs00538560
Type: Ionized
Formula: C21H24NO4-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1cc(C)c(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C21H25NO4/c1-4-11-26-18-9-7-16(8-10-18)19(13-20(23)24)22-21(25)17-6-5-14(2)15(3)12-17/h5-10,12,19H,4,11,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.426 g/mol  logS: -4.96432  SlogP: 2.79884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683856  Sterimol/B1: 2.51696  Sterimol/B2: 3.11062  Sterimol/B3: 4.53556
  Sterimol/B4: 9.2326  Sterimol/L: 18.8194 
 
 Surface and Volume Properties
  Accessible surface: 666.977  Positive charged surface: 398.848  Negative charged surface: 268.129  Volume: 357.125
  Hydrophobic surface: 516.362  Hydrophilic surface: 150.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00538559
CHEMBLOCK-ZINC03623688