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PUBCHEM-ZINC05977846

 MMsINC code: MMs03473237
Type: Neutral
Formula: C25H31NO3
SMILES:   O(C(=O)c1ccc(cc1)C(NC(=O)Cc1ccccc1)\C(=C/CCC)\CCC)C
InChI:   InChI=1/C25H31NO3/c1-4-6-13-20(10-5-2)24(21-14-16-22(17-15-21)25(28)29-3)26-23(27)18-19-11-8-7-9-12-19/h7-9,11-17,24H,4-6,10,18H2,1-3H3,(H,26,27)/b20-13-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.527 g/mol  logS: -6.64657  SlogP: 5.49527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218413  Sterimol/B1: 2.37087  Sterimol/B2: 4.508  Sterimol/B3: 6.98275
  Sterimol/B4: 8.41186  Sterimol/L: 19.0032 
 
 Surface and Volume Properties
  Accessible surface: 720.842  Positive charged surface: 488.007  Negative charged surface: 232.835  Volume: 414.375
  Hydrophobic surface: 614.421  Hydrophilic surface: 106.421
 
 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.