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PUBCHEM-ZINC06266199

 MMsINC code: MMs03647545
Type: Neutral
Formula: C23H32N2O5
SMILES:   O1C(CNC(=O)C(C\C=C\CCCC1=O)CC(=O)N(Cc1ccccc1)CCO)C
InChI:   InChI=1/C23H32N2O5/c1-18-16-24-23(29)20(11-7-2-3-8-12-22(28)30-18)15-21(27)25(13-14-26)17-19-9-5-4-6-10-19/h2,4-7,9-10,18,20,26H,3,8,11-17H2,1H3,(H,24,29)/b7-2+/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.518 g/mol  logS: -2.58447  SlogP: 2.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15942  Sterimol/B1: 2.88545  Sterimol/B2: 4.32027  Sterimol/B3: 5.67249
  Sterimol/B4: 7.67377  Sterimol/L: 15.2338 
 
 Surface and Volume Properties
  Accessible surface: 646.107  Positive charged surface: 449.236  Negative charged surface: 196.871  Volume: 413.25
  Hydrophobic surface: 472.745  Hydrophilic surface: 173.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.