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CHEMBLOCK-ZINC01422797

 MMsINC code: MMs00519324
Type: Neutral
Formula: C25H29NO5
SMILES:   O1C(C(O)(N(CCC=2CCCCC=2)C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H29NO5/c1-29-21-12-8-19(9-13-21)23-25(28,20-10-14-22(30-2)15-11-20)26(24(27)31-23)17-16-18-6-4-3-5-7-18/h6,8-15,23,28H,3-5,7,16-17H2,1-2H3/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -5.34011  SlogP: 5.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107414  Sterimol/B1: 1.969  Sterimol/B2: 4.51551  Sterimol/B3: 6.15091
  Sterimol/B4: 7.27037  Sterimol/L: 18.1548 
 
 Surface and Volume Properties
  Accessible surface: 672.916  Positive charged surface: 491.774  Negative charged surface: 181.142  Volume: 413.125
  Hydrophobic surface: 562.12  Hydrophilic surface: 110.796
 
 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.