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PUBCHEM-ZINC02861233

 MMsINC code: MMs02944197
Type: Neutral
Formula: C21H27NO4
SMILES:   O(CCC)c1ccc(cc1)C(O)CCNC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C21H27NO4/c1-2-14-26-18-10-8-17(9-11-18)20(23)12-13-22-19(15-21(24)25)16-6-4-3-5-7-16/h3-11,19-20,22-23H,2,12-15H2,1H3,(H,24,25)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -3.34963  SlogP: 3.8955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539615  Sterimol/B1: 2.30809  Sterimol/B2: 4.56262  Sterimol/B3: 5.3465
  Sterimol/B4: 5.7924  Sterimol/L: 20.4362 
 
 Surface and Volume Properties
  Accessible surface: 683.432  Positive charged surface: 442.974  Negative charged surface: 240.458  Volume: 364.625
  Hydrophobic surface: 524.808  Hydrophilic surface: 158.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.