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PUBCHEM-ZINC02049262

 MMsINC code: MMs02866126
Type: Neutral
Formula: C21H32N2O6
SMILES:   O(C(C)(C)C)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C21H32N2O6/c1-13(18(25)26)22-17(24)16(23-19(27)29-21(5,6)7)12-14-8-10-15(11-9-14)28-20(2,3)4/h8-11,13,16H,12H2,1-7H3,(H,22,24)(H,23,27)(H,25,26)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.495 g/mol  logS: -4.17856  SlogP: 2.88897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655827  Sterimol/B1: 2.22827  Sterimol/B2: 4.08993  Sterimol/B3: 4.87678
  Sterimol/B4: 8.87972  Sterimol/L: 18.2187 
 
 Surface and Volume Properties
  Accessible surface: 700.585  Positive charged surface: 460.96  Negative charged surface: 239.625  Volume: 401
  Hydrophobic surface: 423.327  Hydrophilic surface: 277.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02866127
PUBCHEM-ZINC02049262