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PUBCHEM-ZINC03777540

 MMsINC code: MMs03075756
Type: Neutral
Formula: C26H39NO4
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CC(OCCC12CC3CC(C1)CC(C2)C3)=O
InChI:   InChI=1/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/t20-,21+,22-,23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.601 g/mol  logS: -6.95712  SlogP: 4.11647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288622  Sterimol/B1: 3.42453  Sterimol/B2: 3.88228  Sterimol/B3: 4.36771
  Sterimol/B4: 6.23918  Sterimol/L: 24.45 
 
 Surface and Volume Properties
  Accessible surface: 796.216  Positive charged surface: 599.132  Negative charged surface: 197.085  Volume: 444
  Hydrophobic surface: 657.314  Hydrophilic surface: 138.902
 
 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


MMs03075757
PUBCHEM-ZINC03777540