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ENAMINE-ZINC04822454

 MMsINC code: MMs01553197
Type: Neutral
Formula: C21H29NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(OCC(=O)N1CCCCC1CC)=O
InChI:   InChI=1/C21H29NO6/c1-5-16-8-6-7-11-22(16)19(23)14-28-20(24)10-9-15-12-17(25-2)21(27-4)18(13-15)26-3/h9-10,12-13,16H,5-8,11,14H2,1-4H3/b10-9+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.464 g/mol  logS: -3.77328  SlogP: 3.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016041  Sterimol/B1: 2.6447  Sterimol/B2: 3.03293  Sterimol/B3: 3.39651
  Sterimol/B4: 7.91004  Sterimol/L: 20.1227 
 
 Surface and Volume Properties
  Accessible surface: 708.384  Positive charged surface: 551.273  Negative charged surface: 157.111  Volume: 383.625
  Hydrophobic surface: 600.278  Hydrophilic surface: 108.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.