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ENAMINE-ZINC03459779

 MMsINC code: MMs01456515
Type: Neutral
Formula: C19H17NO7
SMILES:   O1CCOc2c1cc(cc2)C(OC(C(=O)Nc1cc2OCOc2cc1)C)=O
InChI:   InChI=1/C19H17NO7/c1-11(18(21)20-13-3-5-15-17(9-13)26-10-25-15)27-19(22)12-2-4-14-16(8-12)24-7-6-23-14/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.345 g/mol  logS: -4.29495  SlogP: 2.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352142  Sterimol/B1: 2.12632  Sterimol/B2: 2.46844  Sterimol/B3: 4.7336
  Sterimol/B4: 6.52964  Sterimol/L: 20.4456 
 
 Surface and Volume Properties
  Accessible surface: 625.788  Positive charged surface: 415.561  Negative charged surface: 210.228  Volume: 326.375
  Hydrophobic surface: 462.165  Hydrophilic surface: 163.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.