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PUBCHEM-ZINC03745867

 MMsINC code: MMs03068076
Type: Neutral
Formula: C26H27NO3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(N1CCCC1C(O)=O)c1ccccc1C
InChI:   InChI=1/C26H27NO3/c1-19-9-5-6-14-23(19)25(27-16-8-15-24(27)26(28)29)21-12-7-13-22(17-21)30-18-20-10-3-2-4-11-20/h2-7,9-14,17,24-25H,8,15-16,18H2,1H3,(H,28,29)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -5.86465  SlogP: 5.57432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131297  Sterimol/B1: 2.76337  Sterimol/B2: 3.76249  Sterimol/B3: 6.80737
  Sterimol/B4: 8.12774  Sterimol/L: 16.5708 
 
 Surface and Volume Properties
  Accessible surface: 672.989  Positive charged surface: 427.124  Negative charged surface: 245.865  Volume: 401.875
  Hydrophobic surface: 608.601  Hydrophilic surface: 64.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.