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PUBCHEM-ZINC04764257

 MMsINC code: MMs03168120
Type: Neutral
Formula: C21H32N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C21H32N2O5/c1-5-6-12-17(19(24)22-18(13-15(2)3)20(25)27-4)23-21(26)28-14-16-10-8-7-9-11-16/h7-11,15,17-18H,5-6,12-14H2,1-4H3,(H,22,24)(H,23,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.496 g/mol  logS: -5.30741  SlogP: 3.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074707  Sterimol/B1: 2.53506  Sterimol/B2: 2.64837  Sterimol/B3: 5.6597
  Sterimol/B4: 11.3822  Sterimol/L: 18.7587 
 
 Surface and Volume Properties
  Accessible surface: 749.075  Positive charged surface: 519.917  Negative charged surface: 229.158  Volume: 398.625
  Hydrophobic surface: 572.262  Hydrophilic surface: 176.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.