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CHEMDIV-ZINC02202262

 MMsINC code: MMs00871663
Type: Neutral
Formula: C25H29NO5
SMILES:   O1c2c(ccc(OC(C(=O)Nc3ccc(OC)cc3)C)c2)C(C)=C(CCC(C)C)C1=O
InChI:   InChI=1/C25H29NO5/c1-15(2)6-12-22-16(3)21-13-11-20(14-23(21)31-25(22)28)30-17(4)24(27)26-18-7-9-19(29-5)10-8-18/h7-11,13-15,17H,6,12H2,1-5H3,(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.509 g/mol  logS: -7.60363  SlogP: 5.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215871  Sterimol/B1: 2.2542  Sterimol/B2: 3.72671  Sterimol/B3: 3.93947
  Sterimol/B4: 6.36217  Sterimol/L: 24.8416 
 
 Surface and Volume Properties
  Accessible surface: 739.049  Positive charged surface: 469.742  Negative charged surface: 269.307  Volume: 417.875
  Hydrophobic surface: 570.828  Hydrophilic surface: 168.221
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.