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PUBCHEM-ZINC01945420

 MMsINC code: MMs02833705
Type: Neutral
Formula: C24H29NO5
SMILES:   O(C(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(ccc1)C(OCCCC)=O
InChI:   InChI=1/C24H29NO5/c1-5-6-14-29-24(27)19-8-7-9-20(16-19)25-23(26)13-11-18-10-12-21(30-17(2)3)22(15-18)28-4/h7-13,15-17H,5-6,14H2,1-4H3,(H,25,26)/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -6.0418  SlogP: 5.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171617  Sterimol/B1: 3.37989  Sterimol/B2: 4.04132  Sterimol/B3: 4.81942
  Sterimol/B4: 7.55967  Sterimol/L: 24.6931 
 
 Surface and Volume Properties
  Accessible surface: 792.255  Positive charged surface: 537.293  Negative charged surface: 254.962  Volume: 415.625
  Hydrophobic surface: 629.333  Hydrophilic surface: 162.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.