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CHEMBLOCK-ZINC00203471

 MMsINC code: MMs00502309
Type: Neutral
Formula: C19H27NO5
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)C1CCCCC1)CC(O)=O
InChI:   InChI=1/C19H27NO5/c1-3-25-16-10-9-14(11-17(16)24-2)15(12-18(21)22)20-19(23)13-7-5-4-6-8-13/h9-11,13,15H,3-8,12H2,1-2H3,(H,20,23)(H,21,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.427 g/mol  logS: -3.69126  SlogP: 3.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995469  Sterimol/B1: 2.3712  Sterimol/B2: 3.79576  Sterimol/B3: 4.96168
  Sterimol/B4: 9.38301  Sterimol/L: 17.029 
 
 Surface and Volume Properties
  Accessible surface: 638.789  Positive charged surface: 479.718  Negative charged surface: 159.071  Volume: 344.25
  Hydrophobic surface: 495.712  Hydrophilic surface: 143.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00502310
CHEMBLOCK-ZINC00203471