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NCID-ZINC05733330

 MMsINC code: MMs02492055
Type: Neutral
Formula: C22H32N2O5
SMILES:   O(C(=O)C1N(CCC1)C(=O)C(NC(OC(C)(C)C)=O)C(C)C)Cc1ccccc1
InChI:   InChI=1/C22H32N2O5/c1-15(2)18(23-21(27)29-22(3,4)5)19(25)24-13-9-12-17(24)20(26)28-14-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,9,12-14H2,1-5H3,(H,23,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.507 g/mol  logS: -4.34734  SlogP: 3.5365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770597  Sterimol/B1: 2.48527  Sterimol/B2: 3.49509  Sterimol/B3: 6.53617
  Sterimol/B4: 6.74822  Sterimol/L: 20.7717 
 
 Surface and Volume Properties
  Accessible surface: 713.998  Positive charged surface: 483.353  Negative charged surface: 230.645  Volume: 401.25
  Hydrophobic surface: 552.643  Hydrophilic surface: 161.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.