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ENAMINE-ZINC04870523

 MMsINC code: MMs01560662
Type: Neutral
Formula: C20H29NO6
SMILES:   O(C)c1cc(OC)c(OC)cc1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C20H29NO6/c1-12-7-6-8-15(13(12)2)21-19(22)11-27-20(23)14-9-17(25-4)18(26-5)10-16(14)24-3/h9-10,12-13,15H,6-8,11H2,1-5H3,(H,21,22)/t12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.453 g/mol  logS: -4.27845  SlogP: 2.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415238  Sterimol/B1: 2.54762  Sterimol/B2: 5.15942  Sterimol/B3: 5.33908
  Sterimol/B4: 6.65635  Sterimol/L: 19.4481 
 
 Surface and Volume Properties
  Accessible surface: 676.696  Positive charged surface: 539.719  Negative charged surface: 136.978  Volume: 370.75
  Hydrophobic surface: 548.975  Hydrophilic surface: 127.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.