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IBS-ZINC04089115

 MMsINC code: MMs01879984
Type: Neutral
Formula: C23H25NO5
SMILES:   O1c2c(ccc(OC)c2OC)C(C)=C(CC(=O)NCCCc2ccccc2)C1=O
InChI:   InChI=1/C23H25NO5/c1-15-17-11-12-19(27-2)22(28-3)21(17)29-23(26)18(15)14-20(25)24-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -5.29738  SlogP: 3.53537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028579  Sterimol/B1: 2.1569  Sterimol/B2: 2.31293  Sterimol/B3: 4.66236
  Sterimol/B4: 7.203  Sterimol/L: 22.7493 
 
 Surface and Volume Properties
  Accessible surface: 702.352  Positive charged surface: 493.178  Negative charged surface: 209.175  Volume: 383.125
  Hydrophobic surface: 600.117  Hydrophilic surface: 102.235
 
 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.