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ASINEX-ZINC04410563

 MMsINC code: MMs00333391
Type: Neutral
Formula: C21H32N2O5
SMILES:   O1CCCC1CNC(=O)C(NC(OC(C)(C)C)=O)C(OCc1ccccc1)C
InChI:   InChI=1/C21H32N2O5/c1-15(27-14-16-9-6-5-7-10-16)18(23-20(25)28-21(2,3)4)19(24)22-13-17-11-8-12-26-17/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,22,24)(H,23,25)/t15-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.496 g/mol  logS: -3.9269  SlogP: 3.0466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838118  Sterimol/B1: 2.66736  Sterimol/B2: 3.40568  Sterimol/B3: 5.15619
  Sterimol/B4: 8.65358  Sterimol/L: 16.693 
 
 Surface and Volume Properties
  Accessible surface: 663.059  Positive charged surface: 477.579  Negative charged surface: 185.48  Volume: 393.875
  Hydrophobic surface: 524.828  Hydrophilic surface: 138.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.