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BACHEM-ZINC02562519

 MMsINC code: MMs00484267
Type: Neutral
Formula: C21H28N2O6
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c(n(c1)C(OC(C)(C)C)=O)cccc2)C(O)=O
InChI:   InChI=1/C21H28N2O6/c1-20(2,3)28-18(26)22-15(17(24)25)11-13-12-23(19(27)29-21(4,5)6)16-10-8-7-9-14(13)16/h7-10,12,15H,11H2,1-6H3,(H,22,26)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.463 g/mol  logS: -4.27644  SlogP: 3.94487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195391  Sterimol/B1: 2.76366  Sterimol/B2: 5.14294  Sterimol/B3: 6.91217
  Sterimol/B4: 7.09666  Sterimol/L: 16.3501 
 
 Surface and Volume Properties
  Accessible surface: 692.47  Positive charged surface: 443.175  Negative charged surface: 246.798  Volume: 389.75
  Hydrophobic surface: 451.339  Hydrophilic surface: 241.131
 
 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


MMs00484268
BACHEM-ZINC02562519