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CHEMDIV-ZINC04716305

 MMsINC code: MMs00944245
Type: Neutral
Formula: C27H39NO3
SMILES:   O1CCN(CC1)CC(C(O)(CCC)c1ccc(OCCC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-4-15-27(29,24-10-12-25(13-11-24)31-18-14-22(2)3)26(23-8-6-5-7-9-23)21-28-16-19-30-20-17-28/h5-13,22,26,29H,4,14-21H2,1-3H3/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.613 g/mol  logS: -5.7032  SlogP: 5.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996847  Sterimol/B1: 2.40661  Sterimol/B2: 3.52208  Sterimol/B3: 5.5065
  Sterimol/B4: 11.8994  Sterimol/L: 19.4492 
 
 Surface and Volume Properties
  Accessible surface: 761.418  Positive charged surface: 565.774  Negative charged surface: 195.644  Volume: 455.625
  Hydrophobic surface: 663.794  Hydrophilic surface: 97.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00944246
CHEMDIV-ZINC04716305