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PUBCHEM-ZINC05640516

 MMsINC code: MMs03332221
Type: Neutral
Formula: C28H29NO3
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C(=O)\C(=C/c1cc(OC)ccc1)\c1ccccc1
InChI:   InChI=1/C28H29NO3/c1-31-26-11-7-8-22(20-26)21-27(23-9-3-2-4-10-23)28(30)24-12-14-25(15-13-24)32-19-18-29-16-5-6-17-29/h2-4,7-15,20-21H,5-6,16-19H2,1H3/b27-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -6.29203  SlogP: 5.5933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0635772  Sterimol/B1: 1.969  Sterimol/B2: 3.30219  Sterimol/B3: 4.87443
  Sterimol/B4: 13.2848  Sterimol/L: 18.397 
 
 Surface and Volume Properties
  Accessible surface: 754.387  Positive charged surface: 519.705  Negative charged surface: 234.682  Volume: 438
  Hydrophobic surface: 717.227  Hydrophilic surface: 37.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03332222
PUBCHEM-ZINC05640516