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PUBCHEM-ZINC05977864

 MMsINC code: MMs03473255
Type: Neutral
Formula: C24H29NO3
SMILES:   O(C(=O)c1ccc(cc1)C(NC(=O)c1ccccc1)\C(=C/CCC)\CCC)C
InChI:   InChI=1/C24H29NO3/c1-4-6-11-18(10-5-2)22(25-23(26)20-12-8-7-9-13-20)19-14-16-21(17-15-19)24(27)28-3/h7-9,11-17,22H,4-6,10H2,1-3H3,(H,25,26)/b18-11-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.5 g/mol  logS: -6.5851  SlogP: 5.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252144  Sterimol/B1: 2.21048  Sterimol/B2: 2.30158  Sterimol/B3: 7.60943
  Sterimol/B4: 11.4589  Sterimol/L: 17.0597 
 
 Surface and Volume Properties
  Accessible surface: 691.818  Positive charged surface: 453.883  Negative charged surface: 237.935  Volume: 397.75
  Hydrophobic surface: 572.624  Hydrophilic surface: 119.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.