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IBS-ZINC02407297

 MMsINC code: MMs01854013
Type: Neutral
Formula: C26H25NO3
SMILES:   O1c2c(C=C(c3ccc(cc3)C(=O)NC3C4CC5CC3CC(C4)C5)C1=O)cccc2
InChI:   InChI=1/C26H25NO3/c28-25(27-24-20-10-15-9-16(12-20)13-21(24)11-15)18-7-5-17(6-8-18)22-14-19-3-1-2-4-23(19)30-26(22)29/h1-8,14-16,20-21,24H,9-13H2,(H,27,28)/t15-,16+,20-,21+,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -7.39566  SlogP: 4.7007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403202  Sterimol/B1: 2.43506  Sterimol/B2: 3.29847  Sterimol/B3: 4.15096
  Sterimol/B4: 6.49214  Sterimol/L: 20.5612 
 
 Surface and Volume Properties
  Accessible surface: 662.684  Positive charged surface: 411.755  Negative charged surface: 250.93  Volume: 386.25
  Hydrophobic surface: 578.806  Hydrophilic surface: 83.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.