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CHEMBRIDGE-ZINC04953626

 MMsINC code: MMs00814361
Type: Neutral
Formula: C21H27NO4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C12CC3CC(C1)CC(C2)C3)C(OC)=O
InChI:   InChI=1/C21H27NO4/c1-26-19(24)18(9-13-2-4-17(23)5-3-13)22-20(25)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,14-16,18,23H,6-12H2,1H3,(H,22,25)/t14-,15+,16-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -5.03657  SlogP: 2.80887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131656  Sterimol/B1: 1.98871  Sterimol/B2: 3.85984  Sterimol/B3: 3.93839
  Sterimol/B4: 11.6189  Sterimol/L: 13.022 
 
 Surface and Volume Properties
  Accessible surface: 596.717  Positive charged surface: 440.793  Negative charged surface: 155.925  Volume: 349.375
  Hydrophobic surface: 495.395  Hydrophilic surface: 101.322
 
 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.