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ENAMINE-ZINC05253327

 MMsINC code: MMs01601573
Type: Neutral
Formula: C21H25NO7
SMILES:   O(C)c1ccc(OC)cc1C(OCC(=O)c1cc(n(CCC(OC)=O)c1C)C)=O
InChI:   InChI=1/C21H25NO7/c1-13-10-16(14(2)22(13)9-8-20(24)28-5)18(23)12-29-21(25)17-11-15(26-3)6-7-19(17)27-4/h6-7,10-11H,8-9,12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.431 g/mol  logS: -3.22072  SlogP: 2.99134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181617  Sterimol/B1: 2.71822  Sterimol/B2: 2.85178  Sterimol/B3: 4.11072
  Sterimol/B4: 9.14159  Sterimol/L: 20.9114 
 
 Surface and Volume Properties
  Accessible surface: 716.783  Positive charged surface: 519.87  Negative charged surface: 196.913  Volume: 385.875
  Hydrophobic surface: 591.443  Hydrophilic surface: 125.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.