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CHEMBLOCK-ZINC01422851

 MMsINC code: MMs00519376
Type: Neutral
Formula: C25H25NO5
SMILES:   O1C(C(O)(N(Cc2ccc(cc2)C)C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H25NO5/c1-17-4-6-18(7-5-17)16-26-24(27)31-23(19-8-12-21(29-2)13-9-19)25(26,28)20-10-14-22(30-3)15-11-20/h4-15,23,28H,16H2,1-3H3/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -5.61458  SlogP: 5.22442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17521  Sterimol/B1: 2.52287  Sterimol/B2: 2.56543  Sterimol/B3: 6.9273
  Sterimol/B4: 10.561  Sterimol/L: 16.351 
 
 Surface and Volume Properties
  Accessible surface: 686.763  Positive charged surface: 450.015  Negative charged surface: 236.747  Volume: 404
  Hydrophobic surface: 605.445  Hydrophilic surface: 81.318
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.