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CHEMDIV-ZINC06811625

 MMsINC code: MMs01039343
Type: Neutral
Formula: C28H33NO3
SMILES:   O1CCN(CC1)CC(C(O)(Cc1cc(ccc1)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C28H33NO3/c1-22-7-6-8-23(19-22)20-28(30,25-11-13-26(31-2)14-12-25)27(24-9-4-3-5-10-24)21-29-15-17-32-18-16-29/h3-14,19,27,30H,15-18,20-21H2,1-2H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.576 g/mol  logS: -5.40287  SlogP: 4.86139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214045  Sterimol/B1: 2.39535  Sterimol/B2: 4.48304  Sterimol/B3: 5.86109
  Sterimol/B4: 11.5117  Sterimol/L: 15.4498 
 
 Surface and Volume Properties
  Accessible surface: 705.291  Positive charged surface: 529.204  Negative charged surface: 176.086  Volume: 444.875
  Hydrophobic surface: 670.356  Hydrophilic surface: 34.935
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01039344
CHEMDIV-ZINC06811625