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IBS-ZINC02153269

 MMsINC code: MMs01796310
Type: Neutral
Formula: C21H27NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(CCCC)C(O)=O)C)c2)C(=CC1=O)CCC
InChI:   InChI=1/C21H27NO6/c1-4-6-8-17(21(25)26)22-20(24)13(3)27-15-9-10-16-14(7-5-2)11-19(23)28-18(16)12-15/h9-13,17H,4-8H2,1-3H3,(H,22,24)(H,25,26)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.448 g/mol  logS: -6.23726  SlogP: 3.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791725  Sterimol/B1: 2.25565  Sterimol/B2: 3.92925  Sterimol/B3: 5.88239
  Sterimol/B4: 8.8109  Sterimol/L: 18.5536 
 
 Surface and Volume Properties
  Accessible surface: 700.985  Positive charged surface: 446.07  Negative charged surface: 254.915  Volume: 378.25
  Hydrophobic surface: 449.792  Hydrophilic surface: 251.193
 
 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


MMs01796311
IBS-ZINC02153269