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IBS-ZINC02099121

 MMsINC code: MMs01784481
Type: Neutral
Formula: C22H25NO6
SMILES:   O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NC(CCC)C(O)=O)C1=O
InChI:   InChI=1/C22H25NO6/c1-5-6-17(21(25)26)23-18(24)8-7-14-12(3)16-9-15-11(2)10-28-19(15)13(4)20(16)29-22(14)27/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -5.85371  SlogP: 3.89184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043517  Sterimol/B1: 2.51837  Sterimol/B2: 3.38526  Sterimol/B3: 5.28879
  Sterimol/B4: 7.18191  Sterimol/L: 19.6874 
 
 Surface and Volume Properties
  Accessible surface: 691.724  Positive charged surface: 427.913  Negative charged surface: 257.561  Volume: 378.625
  Hydrophobic surface: 491.858  Hydrophilic surface: 199.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01784482
IBS-ZINC02099121