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ENAMINE-ZINC04846259

 MMsINC code: MMs01557101
Type: Neutral
Formula: C24H29NO5
SMILES:   O(CC)c1cc(ccc1OCC)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C24H29NO5/c1-4-28-21-14-13-18(15-22(21)29-5-2)24(27)30-16(3)23(26)25-20-12-8-10-17-9-6-7-11-19(17)20/h6-7,9,11,13-16,20H,4-5,8,10,12H2,1-3H3,(H,25,26)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -5.69033  SlogP: 4.31857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438034  Sterimol/B1: 2.56337  Sterimol/B2: 3.38049  Sterimol/B3: 4.72116
  Sterimol/B4: 9.27641  Sterimol/L: 19.3535 
 
 Surface and Volume Properties
  Accessible surface: 744.543  Positive charged surface: 504.736  Negative charged surface: 239.807  Volume: 407.875
  Hydrophobic surface: 604.399  Hydrophilic surface: 140.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.