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PUBCHEM-ZINC06521920

 MMsINC code: MMs03780317
Type: Neutral
Formula: C21H28N2O5
SMILES:   O(C=1N(CC2CC2(CO)CO)C(=O)NC(=O)C=1C(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H28N2O5/c1-12(2)17-18(26)22-20(27)23(9-15-8-21(15,10-24)11-25)19(17)28-16-6-13(3)5-14(4)7-16/h5-7,12,15,24-25H,8-11H2,1-4H3,(H,22,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -4.38299  SlogP: 2.09254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302221  Sterimol/B1: 2.30414  Sterimol/B2: 2.56889  Sterimol/B3: 7.08434
  Sterimol/B4: 9.0748  Sterimol/L: 13.3826 
 
 Surface and Volume Properties
  Accessible surface: 614.589  Positive charged surface: 425.692  Negative charged surface: 188.898  Volume: 373.25
  Hydrophobic surface: 386.877  Hydrophilic surface: 227.712
 
 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: no related molecules available.