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ENAMINE-ZINC06880060

 MMsINC code: MMs01708644
Type: Neutral
Formula: C23H25NO6
SMILES:   O1c2c(OCC1CN(C(=O)CCC(=O)c1cc3OCCCOc3cc1)C)cccc2
InChI:   InChI=1/C23H25NO6/c1-24(14-17-15-29-19-5-2-3-6-21(19)30-17)23(26)10-8-18(25)16-7-9-20-22(13-16)28-12-4-11-27-20/h2-3,5-7,9,13,17H,4,8,10-12,14-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.01552  SlogP: 3.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656235  Sterimol/B1: 1.969  Sterimol/B2: 2.52943  Sterimol/B3: 6.26052
  Sterimol/B4: 7.00468  Sterimol/L: 20.4449 
 
 Surface and Volume Properties
  Accessible surface: 705.11  Positive charged surface: 506.113  Negative charged surface: 198.996  Volume: 386.5
  Hydrophobic surface: 617.205  Hydrophilic surface: 87.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.