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IBS-ZINC04046519

 MMsINC code: MMs01877689
Type: Neutral
Formula: C24H33NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(CCCC)C(O)=O)c2)C(C)=C(CCCCCC)C1=O
InChI:   InChI=1/C24H33NO6/c1-4-6-8-9-10-19-16(3)18-13-12-17(14-21(18)31-24(19)29)30-15-22(26)25-20(23(27)28)11-7-5-2/h12-14,20H,4-11,15H2,1-3H3,(H,25,26)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.529 g/mol  logS: -7.47266  SlogP: 4.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295751  Sterimol/B1: 2.47503  Sterimol/B2: 4.76811  Sterimol/B3: 6.12086
  Sterimol/B4: 6.26019  Sterimol/L: 24.8071 
 
 Surface and Volume Properties
  Accessible surface: 794.616  Positive charged surface: 538.783  Negative charged surface: 255.833  Volume: 428.375
  Hydrophobic surface: 560.278  Hydrophilic surface: 234.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01877690
IBS-ZINC04046519