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PUBCHEM-ZINC03759766

 MMsINC code: MMs03072931
Type: Neutral
Formula: C26H29NO4
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C26H29NO4/c1-3-31-23-11-10-22(17-24(23)30-2)25(27-14-12-19(13-15-27)26(28)29)21-9-8-18-6-4-5-7-20(18)16-21/h4-11,16-17,19,25H,3,12-15H2,1-2H3,(H,28,29)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.521 g/mol  logS: -5.63478  SlogP: 5.2286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251458  Sterimol/B1: 2.7445  Sterimol/B2: 6.01546  Sterimol/B3: 7.33581
  Sterimol/B4: 9.79316  Sterimol/L: 15.381 
 
 Surface and Volume Properties
  Accessible surface: 716.498  Positive charged surface: 495.945  Negative charged surface: 210.947  Volume: 414.875
  Hydrophobic surface: 588.542  Hydrophilic surface: 127.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.