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ENAMINE-ZINC06525750

 MMsINC code: MMs01667549
Type: Neutral
Formula: C20H29NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N1CC(CC(C1)C)C)=O
InChI:   InChI=1/C20H29NO6/c1-13-6-14(2)11-21(10-13)18(22)12-27-19(23)9-15-7-16(24-3)20(26-5)17(8-15)25-4/h7-8,13-14H,6,9-12H2,1-5H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.453 g/mol  logS: -3.20349  SlogP: 2.30257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492898  Sterimol/B1: 3.16964  Sterimol/B2: 4.20709  Sterimol/B3: 4.89513
  Sterimol/B4: 7.5253  Sterimol/L: 20.0558 
 
 Surface and Volume Properties
  Accessible surface: 684.58  Positive charged surface: 554.236  Negative charged surface: 130.344  Volume: 371.125
  Hydrophobic surface: 557.302  Hydrophilic surface: 127.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.