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ENAMINE-ZINC03552233

 MMsINC code: MMs01504186
Type: Neutral
Formula: C21H19NO7
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(Oc2cc3OCOc3cc2)=O)c1C
InChI:   InChI=1/C21H19NO7/c1-12-16(13(2)29-22-12)10-25-17-6-4-14(8-19(17)24-3)21(23)28-15-5-7-18-20(9-15)27-11-26-18/h4-9H,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.383 g/mol  logS: -4.59583  SlogP: 4.09334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757746  Sterimol/B1: 2.28845  Sterimol/B2: 2.57185  Sterimol/B3: 6.83551
  Sterimol/B4: 7.73682  Sterimol/L: 20.2728 
 
 Surface and Volume Properties
  Accessible surface: 679.518  Positive charged surface: 426.941  Negative charged surface: 252.577  Volume: 359.125
  Hydrophobic surface: 552.067  Hydrophilic surface: 127.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.