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CHEMDIV-ZINC06940578

 MMsINC code: MMs01066007
Type: Neutral
Formula: C23H25NO4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4ccc(cc4)C)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C23H25NO4/c1-13-5-7-15(8-6-13)12-24-22(26)21-14(2)19-17(27-21)9-10-18-20(19)16(25)11-23(3,4)28-18/h5-10,16,25H,11-12H2,1-4H3,(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.35798  SlogP: 4.93604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037734  Sterimol/B1: 3.39514  Sterimol/B2: 3.55164  Sterimol/B3: 3.75062
  Sterimol/B4: 6.23843  Sterimol/L: 20.5361 
 
 Surface and Volume Properties
  Accessible surface: 665.218  Positive charged surface: 432.387  Negative charged surface: 227.928  Volume: 370.625
  Hydrophobic surface: 544.946  Hydrophilic surface: 120.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.