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PUBCHEM-ZINC03753153

 MMsINC code: MMs03070536
Type: Neutral
Formula: C26H27NO3
SMILES:   O(c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccccc1C)c1ccccc1
InChI:   InChI=1/C26H27NO3/c1-19-10-5-6-15-23(19)25(27-17-8-7-16-24(27)26(28)29)20-11-9-14-22(18-20)30-21-12-3-2-4-13-21/h2-6,9-15,18,24-25H,7-8,16-17H2,1H3,(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)=162.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -6.03085  SlogP: 5.91132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141037  Sterimol/B1: 2.13371  Sterimol/B2: 3.99159  Sterimol/B3: 6.88394
  Sterimol/B4: 7.89524  Sterimol/L: 16.5004 
 
 Surface and Volume Properties
  Accessible surface: 653.552  Positive charged surface: 409.205  Negative charged surface: 244.347  Volume: 399.5
  Hydrophobic surface: 595.457  Hydrophilic surface: 58.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.