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ENAMINE-ZINC03284605

 MMsINC code: MMs01349865
Type: Neutral
Formula: C30H27NO6
SMILES:   O(c1ccc(NC(=O)C(OC(=O)c2cc(OC)c(OCc3ccccc3)cc2)C)cc1)c1ccccc
1
InChI:   InChI=1/C30H27NO6/c1-21(29(32)31-24-14-16-26(17-15-24)37-25-11-7-4-8-12-25)36-30(33)23-13-18-27(28(19-23)34-2)35-20-22-9-5-3-6-10-22/h3-19,21H,20H2,1-2H3,(H,31,32)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.547 g/mol  logS: -7.74162  SlogP: 6.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277386  Sterimol/B1: 2.18285  Sterimol/B2: 2.39447  Sterimol/B3: 5.38061
  Sterimol/B4: 10.0565  Sterimol/L: 23.7002 
 
 Surface and Volume Properties
  Accessible surface: 874.072  Positive charged surface: 527.732  Negative charged surface: 346.34  Volume: 478.625
  Hydrophobic surface: 768.775  Hydrophilic surface: 105.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.