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CHEMBRIDGE-ZINC02983224

 MMsINC code: MMs00744999
Type: Neutral
Formula: C21H22N2O4
SMILES:   OC(=O)C1N(CCC1)C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H22N2O4/c24-19(16-10-5-2-6-11-16)22-17(14-15-8-3-1-4-9-15)20(25)23-13-7-12-18(23)21(26)27/h1-6,8-11,17-18H,7,12-14H2,(H,22,24)(H,26,27)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.97518  SlogP: 2.10327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106651  Sterimol/B1: 2.21144  Sterimol/B2: 3.32273  Sterimol/B3: 4.07687
  Sterimol/B4: 10.1708  Sterimol/L: 15.0414 
 
 Surface and Volume Properties
  Accessible surface: 625.428  Positive charged surface: 364.133  Negative charged surface: 261.296  Volume: 353.875
  Hydrophobic surface: 503.375  Hydrophilic surface: 122.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00745000
CHEMBRIDGE-ZINC02983224