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CHEMBLOCK-ZINC00705158

 MMsINC code: MMs00506371
Type: Neutral
Formula: C23H23NO5
SMILES:   O=C1N(CCO)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(OC)OC
InChI:   InChI=1/C23H23NO5/c1-28-22(29-2)23-15-9-5-3-7-13(15)17(14-8-4-6-10-16(14)23)18-19(23)21(27)24(11-12-25)20(18)26/h3-10,17-19,22,25H,11-12H2,1-2H3/t17-,18-,19+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -3.19692  SlogP: 1.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34047  Sterimol/B1: 2.26379  Sterimol/B2: 3.43105  Sterimol/B3: 5.57318
  Sterimol/B4: 8.69567  Sterimol/L: 12.6637 
 
 Surface and Volume Properties
  Accessible surface: 569.25  Positive charged surface: 413.913  Negative charged surface: 155.337  Volume: 362.75
  Hydrophobic surface: 487.287  Hydrophilic surface: 81.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.