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ENAMINE-ZINC05128838

 MMsINC code: MMs01591456
Type: Neutral
Formula: C25H29NO5
SMILES:   O(C(=O)C)c1ccc(cc1)-c1cc(ccc1)C(OC(C(=O)N1C(CCCC1C)C)C)=O
InChI:   InChI=1/C25H29NO5/c1-16-7-5-8-17(2)26(16)24(28)18(3)30-25(29)22-10-6-9-21(15-22)20-11-13-23(14-12-20)31-19(4)27/h6,9-18H,5,7-8H2,1-4H3/t16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -6.34887  SlogP: 4.6137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305927  Sterimol/B1: 2.2498  Sterimol/B2: 2.53117  Sterimol/B3: 5.3232
  Sterimol/B4: 8.20411  Sterimol/L: 22.4884 
 
 Surface and Volume Properties
  Accessible surface: 726.478  Positive charged surface: 428.536  Negative charged surface: 287.504  Volume: 415.5
  Hydrophobic surface: 584.231  Hydrophilic surface: 142.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.