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PUBCHEM-ZINC06627120

 MMsINC code: MMs03828963
Type: Neutral
Formula: C28H29NO3
SMILES:   O(CCn1cc(c2c1cccc2)C(=O)COc1ccccc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C28H29NO3/c1-20(2)23-14-13-21(3)17-28(23)31-16-15-29-18-25(24-11-7-8-12-26(24)29)27(30)19-32-22-9-5-4-6-10-22/h4-14,17-18,20H,15-16,19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -7.22797  SlogP: 6.68022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11474  Sterimol/B1: 2.07158  Sterimol/B2: 5.58186  Sterimol/B3: 8.37636
  Sterimol/B4: 8.49957  Sterimol/L: 19.7812 
 
 Surface and Volume Properties
  Accessible surface: 780.253  Positive charged surface: 471.159  Negative charged surface: 303.432  Volume: 439.375
  Hydrophobic surface: 691.75  Hydrophilic surface: 88.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.