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NCID-ZINC01697181

 MMsINC code: MMs02327805
Type: Neutral
Formula: C22H27NO7
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C(O)c1ccc(OC)c(OC)c1CO)c2OC
InChI:   InChI=1/C22H27NO7/c1-23-8-7-12-9-16-21(30-11-29-16)22(28-4)17(12)18(23)19(25)13-5-6-15(26-2)20(27-3)14(13)10-24/h5-6,9,18-19,24-25H,7-8,10-11H2,1-4H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=319.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.458 g/mol  logS: -2.88282  SlogP: 2.65337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190992  Sterimol/B1: 2.87583  Sterimol/B2: 3.96995  Sterimol/B3: 5.75208
  Sterimol/B4: 6.86987  Sterimol/L: 17.273 
 
 Surface and Volume Properties
  Accessible surface: 632.914  Positive charged surface: 529.718  Negative charged surface: 103.196  Volume: 381.125
  Hydrophobic surface: 498.496  Hydrophilic surface: 134.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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


MMs02327806
NCID-ZINC01697181