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PUBCHEM-ZINC06185954

 MMsINC code: MMs03587041
Type: Neutral
Formula: C21H30N2O4
SMILES:   OCC1(NC(=O)CC(CC=C)C(=O)NC(CO)c2ccccc2)CCCC1
InChI:   InChI=1/C21H30N2O4/c1-2-8-17(13-19(26)23-21(15-25)11-6-7-12-21)20(27)22-18(14-24)16-9-4-3-5-10-16/h2-5,9-10,17-18,24-25H,1,6-8,11-15H2,(H,22,27)(H,23,26)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -2.89787  SlogP: 1.9354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683495  Sterimol/B1: 2.21804  Sterimol/B2: 3.2821  Sterimol/B3: 4.61998
  Sterimol/B4: 7.81327  Sterimol/L: 18.2139 
 
 Surface and Volume Properties
  Accessible surface: 666.66  Positive charged surface: 471.879  Negative charged surface: 194.782  Volume: 376.875
  Hydrophobic surface: 504.923  Hydrophilic surface: 161.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.