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PUBCHEM-ZINC03759065

 MMsINC code: MMs03072779
Type: Neutral
Formula: C25H27NO3
SMILES:   O(CC)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-23-11-9-19(10-12-23)24(26-15-13-20(14-16-26)25(27)28)22-8-7-18-5-3-4-6-21(18)17-22/h3-12,17,20,24H,2,13-16H2,1H3,(H,27,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5572 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: 0.155789  Sterimol/B1: 3.539  Sterimol/B2: 5.04435  Sterimol/B3: 5.13242
  Sterimol/B4: 9.96386  Sterimol/L: 15.6264 
 
 Surface and Volume Properties
  Accessible surface: 680.781  Positive charged surface: 440.942  Negative charged surface: 230.503  Volume: 393
  Hydrophobic surface: 558.38  Hydrophilic surface: 122.401
 
 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.