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PUBCHEM-ZINC06205215

 MMsINC code: MMs03612922
Type: Neutral
Formula: C21H25NO3
SMILES:   O(C)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C21H25NO3/c1-15-9-11-16(12-10-15)20(17-6-5-7-18(14-17)25-2)22-13-4-3-8-19(22)21(23)24/h5-7,9-12,14,19-20H,3-4,8,13H2,1-2H3,(H,23,24)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -4.29852  SlogP: 4.12762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168302  Sterimol/B1: 2.48689  Sterimol/B2: 3.22703  Sterimol/B3: 4.69899
  Sterimol/B4: 9.31363  Sterimol/L: 15.0905 
 
 Surface and Volume Properties
  Accessible surface: 582.503  Positive charged surface: 418.223  Negative charged surface: 164.28  Volume: 342.5
  Hydrophobic surface: 512.066  Hydrophilic surface: 70.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.