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ENAMINE-ZINC04988409

 MMsINC code: MMs01572947
Type: Neutral
Formula: C24H31NO6
SMILES:   O1CCCC1COc1ccc(cc1)C(OCC(=O)c1cc(n(C(COC)C)c1C)C)=O
InChI:   InChI=1/C24H31NO6/c1-16-12-22(18(3)25(16)17(2)13-28-4)23(26)15-31-24(27)19-7-9-20(10-8-19)30-14-21-6-5-11-29-21/h7-10,12,17,21H,5-6,11,13-15H2,1-4H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.513 g/mol  logS: -4.04512  SlogP: 4.00534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213242  Sterimol/B1: 3.30075  Sterimol/B2: 4.06302  Sterimol/B3: 4.09745
  Sterimol/B4: 6.45543  Sterimol/L: 24.4145 
 
 Surface and Volume Properties
  Accessible surface: 783.1  Positive charged surface: 551.316  Negative charged surface: 231.785  Volume: 424.875
  Hydrophobic surface: 665.861  Hydrophilic surface: 117.239
 
 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.