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NCID-ZINC01567867

 MMsINC code: MMs02228829
Type: Neutral
Formula: C22H23NO6
SMILES:   O1c2c(OC1)cc1CCN3C(Cc4c(c(OC)c(OC)cc4)C3CC(O)=O)c1c2
InChI:   InChI=1/C22H23NO6/c1-26-17-4-3-13-7-15-14-9-19-18(28-11-29-19)8-12(14)5-6-23(15)16(10-20(24)25)21(13)22(17)27-2/h3-4,8-9,15-16H,5-7,10-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -3.32559  SlogP: 3.29474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625341  Sterimol/B1: 2.61929  Sterimol/B2: 3.66688  Sterimol/B3: 3.78734
  Sterimol/B4: 8.69902  Sterimol/L: 17.3709 
 
 Surface and Volume Properties
  Accessible surface: 603.631  Positive charged surface: 438.929  Negative charged surface: 164.702  Volume: 359.25
  Hydrophobic surface: 457.77  Hydrophilic surface: 145.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.