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IBS-ZINC02157233

 MMsINC code: MMs01797011
Type: Neutral
Formula: C22H29NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(O)=O)C)c2C)C(=CC1=O)CCC
InChI:   InChI=1/C22H29NO6/c1-5-7-9-17(22(26)27)23-21(25)14(4)28-18-11-10-16-15(8-6-2)12-19(24)29-20(16)13(18)3/h10-12,14,17H,5-9H2,1-4H3,(H,23,25)(H,26,27)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.475 g/mol  logS: -6.39773  SlogP: 3.62442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921048  Sterimol/B1: 2.35709  Sterimol/B2: 2.43803  Sterimol/B3: 6.17486
  Sterimol/B4: 8.9792  Sterimol/L: 17.3613 
 
 Surface and Volume Properties
  Accessible surface: 723.261  Positive charged surface: 471.258  Negative charged surface: 252.003  Volume: 394.625
  Hydrophobic surface: 483.646  Hydrophilic surface: 239.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01797012
IBS-ZINC02157233