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PUBCHEM-ZINC03745974

 MMsINC code: MMs03068123
Type: Neutral
Formula: C23H27NO4
SMILES:   O(CC)c1cc(ccc1OC)-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O
InChI:   InChI=1/C23H27NO4/c1-4-6-7-15-8-10-19-17(12-15)18(14-22(25)26)23(24-19)16-9-11-20(27-3)21(13-16)28-5-2/h8-13,24H,4-7,14H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -6.54838  SlogP: 5.21184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326247  Sterimol/B1: 2.45502  Sterimol/B2: 4.38947  Sterimol/B3: 5.36376
  Sterimol/B4: 6.65513  Sterimol/L: 19.5392 
 
 Surface and Volume Properties
  Accessible surface: 705.132  Positive charged surface: 491.889  Negative charged surface: 208.871  Volume: 383.125
  Hydrophobic surface: 540.384  Hydrophilic surface: 164.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03068124
PUBCHEM-ZINC03745974