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PUBCHEM-ZINC06018589

 MMsINC code: MMs03494215
Type: Neutral
Formula: C26H33NO3
SMILES:   O(C)c1cc(ccc1OC)CCN1C2C3C(CCCC3)(CC1)c1cc(O)ccc1C2
InChI:   InChI=1/C26H33NO3/c1-29-24-9-6-18(15-25(24)30-2)10-13-27-14-12-26-11-4-3-5-21(26)23(27)16-19-7-8-20(28)17-22(19)26/h6-9,15,17,21,23,28H,3-5,10-14,16H2,1-2H3/t21-,23+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.554 g/mol  logS: -5.14218  SlogP: 4.71044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851879  Sterimol/B1: 3.53612  Sterimol/B2: 3.59684  Sterimol/B3: 4.54728
  Sterimol/B4: 7.52199  Sterimol/L: 17.9406 
 
 Surface and Volume Properties
  Accessible surface: 685.125  Positive charged surface: 530.933  Negative charged surface: 154.191  Volume: 408.125
  Hydrophobic surface: 613.669  Hydrophilic surface: 71.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03494216
PUBCHEM-ZINC06018589