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PUBCHEM-ZINC01983828

 MMsINC code: MMs02837459
Type: Neutral
Formula: C24H29NO5
SMILES:   O(CCC(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C24H29NO5/c1-5-29-24(27)19-7-6-8-20(16-19)25-23(26)12-10-18-9-11-21(22(15-18)28-4)30-14-13-17(2)3/h6-12,15-17H,5,13-14H2,1-4H3,(H,25,26)/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.498 g/mol  logS: -6.22981  SlogP: 4.9487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220568  Sterimol/B1: 2.83663  Sterimol/B2: 4.4202  Sterimol/B3: 5.88538
  Sterimol/B4: 6.25581  Sterimol/L: 24.6774 
 
 Surface and Volume Properties
  Accessible surface: 785.85  Positive charged surface: 530.711  Negative charged surface: 255.139  Volume: 415.625
  Hydrophobic surface: 621.689  Hydrophilic surface: 164.161
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.