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PUBCHEM-ZINC06890934

 MMsINC code: MMs03891677
Type: Neutral
Formula: C19H26N2O5
SMILES:   O1c2cc(ccc2OC1)\C=C/C(=O)NC(C(=O)N(CCC)CCC)CO
InChI:   InChI=1/C19H26N2O5/c1-3-9-21(10-4-2)19(24)15(12-22)20-18(23)8-6-14-5-7-16-17(11-14)26-13-25-16/h5-8,11,15,22H,3-4,9-10,12-13H2,1-2H3,(H,20,23)/b8-6-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -2.91393  SlogP: 1.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115407  Sterimol/B1: 2.52372  Sterimol/B2: 3.01597  Sterimol/B3: 6.74628
  Sterimol/B4: 8.08841  Sterimol/L: 17.6015 
 
 Surface and Volume Properties
  Accessible surface: 646.661  Positive charged surface: 452.214  Negative charged surface: 194.447  Volume: 350.5
  Hydrophobic surface: 456.897  Hydrophilic surface: 189.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.