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ASINEX-ZINC00857351

 MMsINC code: MMs00195788
Type: Neutral
Formula: C21H25NO4
SMILES:   O1c2c(OCC1C(NC(=O)c1ccc(OCC(C)C)cc1)C)cccc2
InChI:   InChI=1/C21H25NO4/c1-14(2)12-24-17-10-8-16(9-11-17)21(23)22-15(3)20-13-25-18-6-4-5-7-19(18)26-20/h4-11,14-15,20H,12-13H2,1-3H3,(H,22,23)/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.68329  SlogP: 3.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031021  Sterimol/B1: 3.08547  Sterimol/B2: 3.48737  Sterimol/B3: 3.83436
  Sterimol/B4: 7.88978  Sterimol/L: 18.9146 
 
 Surface and Volume Properties
  Accessible surface: 658.646  Positive charged surface: 429.163  Negative charged surface: 229.483  Volume: 354.875
  Hydrophobic surface: 549.658  Hydrophilic surface: 108.988
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.