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CHEMDIV-ZINC04584231

 MMsINC code: MMs00938541
Type: Neutral
Formula: C27H39NO3
SMILES:   O1CCN(CC1)CC(C(O)(C(C)C)c1ccc(OCCC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-21(2)14-17-31-25-12-10-24(11-13-25)27(29,22(3)4)26(23-8-6-5-7-9-23)20-28-15-18-30-19-16-28/h5-13,21-22,26,29H,14-20H2,1-4H3/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.613 g/mol  logS: -5.38975  SlogP: 5.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812606  Sterimol/B1: 3.41843  Sterimol/B2: 4.9731  Sterimol/B3: 5.09914
  Sterimol/B4: 7.129  Sterimol/L: 19.4837 
 
 Surface and Volume Properties
  Accessible surface: 720.836  Positive charged surface: 537.358  Negative charged surface: 183.478  Volume: 446.125
  Hydrophobic surface: 612.336  Hydrophilic surface: 108.5
 
 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


MMs00938542
CHEMDIV-ZINC04584231