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PUBCHEM-ZINC06096051

 MMsINC code: MMs03542150
Type: Neutral
Formula: C27H27NO2
SMILES:   O1c2c(C=C(C1c1ccc(OCCN3CCCC3)cc1)c1ccccc1)cccc2
InChI:   InChI=1/C27H27NO2/c1-2-8-21(9-3-1)25-20-23-10-4-5-11-26(23)30-27(25)22-12-14-24(15-13-22)29-19-18-28-16-6-7-17-28/h1-5,8-15,20,27H,6-7,16-19H2/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.518 g/mol  logS: -6.10952  SlogP: 5.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643351  Sterimol/B1: 2.48462  Sterimol/B2: 2.93049  Sterimol/B3: 4.54293
  Sterimol/B4: 11.2957  Sterimol/L: 18.2452 
 
 Surface and Volume Properties
  Accessible surface: 693.825  Positive charged surface: 466.958  Negative charged surface: 226.866  Volume: 410.625
  Hydrophobic surface: 675.786  Hydrophilic surface: 18.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03542151
PUBCHEM-ZINC06096051