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NCID-ZINC01645040

 MMsINC code: MMs02286015
Type: Neutral
Formula: C22H23NO8
SMILES:   O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(O)=O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H23NO8/c1-27-17-9-13(10-18(28-2)21(17)29-3)20(23-14(22(25)26)5-7-19(23)24)12-4-6-15-16(8-12)31-11-30-15/h4,6,8-10,14,20H,5,7,11H2,1-3H3,(H,25,26)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.425 g/mol  logS: -3.52753  SlogP: 2.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276408  Sterimol/B1: 2.239  Sterimol/B2: 2.60678  Sterimol/B3: 7.64352
  Sterimol/B4: 8.85881  Sterimol/L: 15.5135 
 
 Surface and Volume Properties
  Accessible surface: 642.604  Positive charged surface: 493.88  Negative charged surface: 148.724  Volume: 379.875
  Hydrophobic surface: 477.77  Hydrophilic surface: 164.834
 
 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


MMs02286016
NCID-ZINC01645040