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CHEMDIV-ZINC06811453

 MMsINC code: MMs01039125
Type: Neutral
Formula: C28H41NO3
SMILES:   O1CCN(CC1)CC(C(O)(CC(C)C)c1ccc(OCCC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C28H41NO3/c1-22(2)14-17-32-26-12-10-25(11-13-26)28(30,20-23(3)4)27(24-8-6-5-7-9-24)21-29-15-18-31-19-16-29/h5-13,22-23,27,30H,14-21H2,1-4H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.64 g/mol  logS: -6.21842  SlogP: 5.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149735  Sterimol/B1: 3.26933  Sterimol/B2: 5.30296  Sterimol/B3: 7.12144
  Sterimol/B4: 7.41462  Sterimol/L: 19.4084 
 
 Surface and Volume Properties
  Accessible surface: 769.862  Positive charged surface: 579.728  Negative charged surface: 190.133  Volume: 471.5
  Hydrophobic surface: 660.914  Hydrophilic surface: 108.948
 
 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


MMs01039126
CHEMDIV-ZINC06811453