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CHEMBLOCK-ZINC04687182

 MMsINC code: MMs00569190
Type: Neutral
Formula: C24H25NO4
SMILES:   OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C24H25NO4/c26-22(25-21(23(27)28)17-19-7-3-1-4-8-19)20-11-9-18(10-12-20)13-16-24(29)14-5-2-6-15-24/h1,3-4,7-12,21,29H,2,5-6,14-15,17H2,(H,25,26)(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -5.52662  SlogP: 3.15898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611955  Sterimol/B1: 2.44798  Sterimol/B2: 3.20905  Sterimol/B3: 4.54816
  Sterimol/B4: 8.79445  Sterimol/L: 17.1736 
 
 Surface and Volume Properties
  Accessible surface: 691.776  Positive charged surface: 419.827  Negative charged surface: 271.949  Volume: 387.375
  Hydrophobic surface: 531.541  Hydrophilic surface: 160.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00569191
CHEMBLOCK-ZINC04687182