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PUBCHEM-ZINC03743160

 MMsINC code: MMs03067523
Type: Neutral
Formula: C26H27NO3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C(N1CCCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C26H27NO3/c1-19-9-11-21(12-10-19)25(27-17-5-8-24(27)26(28)29)22-13-15-23(16-14-22)30-18-20-6-3-2-4-7-20/h2-4,6-7,9-16,24-25H,5,8,17-18H2,1H3,(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)=121.747 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: 0.0741156  Sterimol/B1: 2.18223  Sterimol/B2: 3.19657  Sterimol/B3: 4.84574
  Sterimol/B4: 10.6428  Sterimol/L: 18.0401 
 
 Surface and Volume Properties
  Accessible surface: 704.604  Positive charged surface: 447.34  Negative charged surface: 257.264  Volume: 406.125
  Hydrophobic surface: 630.912  Hydrophilic surface: 73.692
 
 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.