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PUBCHEM-ZINC03760527

 MMsINC code: MMs03073222
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-21-10-5-9-20(17-21)24(26-15-13-19(14-16-26)25(27)28)23-12-6-8-18-7-3-4-11-22(18)23/h3-12,17,19,24H,2,13-16H2,1H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -5.5844  SlogP: 5.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1351  Sterimol/B1: 2.47628  Sterimol/B2: 3.32913  Sterimol/B3: 5.20142
  Sterimol/B4: 9.92186  Sterimol/L: 17.3612 
 
 Surface and Volume Properties
  Accessible surface: 660.222  Positive charged surface: 424.933  Negative charged surface: 226.13  Volume: 388.875
  Hydrophobic surface: 540.494  Hydrophilic surface: 119.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.