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PUBCHEM-ZINC03637920

 MMsINC code: MMs03030272
Type: Neutral
Formula: C26H27NO3
SMILES:   O(CC(O)CN)c1ccc(cc1)C=1c2c(cc(OC)cc2)CCC=1c1ccccc1
InChI:   InChI=1/C26H27NO3/c1-29-23-12-14-25-20(15-23)9-13-24(18-5-3-2-4-6-18)26(25)19-7-10-22(11-8-19)30-17-21(28)16-27/h2-8,10-12,14-15,21,28H,9,13,16-17,27H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -5.70151  SlogP: 4.11616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644432  Sterimol/B1: 2.04542  Sterimol/B2: 3.32558  Sterimol/B3: 4.12264
  Sterimol/B4: 11.0631  Sterimol/L: 18.4065 
 
 Surface and Volume Properties
  Accessible surface: 709.697  Positive charged surface: 506.581  Negative charged surface: 203.115  Volume: 406.125
  Hydrophobic surface: 582.827  Hydrophilic surface: 126.87
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03030273
PUBCHEM-ZINC03637920