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PUBCHEM-ZINC03758957

 MMsINC code: MMs03072735
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1ccccc1C(N1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-23-10-6-5-9-22(23)24(26-15-13-19(14-16-26)25(27)28)21-12-11-18-7-3-4-8-20(18)17-21/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)=90.5658 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: 0.201098  Sterimol/B1: 2.33519  Sterimol/B2: 2.98399  Sterimol/B3: 7.17388
  Sterimol/B4: 9.2149  Sterimol/L: 16.1509 
 
 Surface and Volume Properties
  Accessible surface: 655.075  Positive charged surface: 417.117  Negative charged surface: 228.456  Volume: 389.625
  Hydrophobic surface: 542.293  Hydrophilic surface: 112.782
 
 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.