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NCID-ZINC01645038

 MMsINC code: MMs02286011
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.082 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: 0.342368  Sterimol/B1: 1.97739  Sterimol/B2: 2.11948  Sterimol/B3: 8.7587
  Sterimol/B4: 8.76535  Sterimol/L: 15.3533 
 
 Surface and Volume Properties
  Accessible surface: 643.264  Positive charged surface: 483.649  Negative charged surface: 159.615  Volume: 384.5
  Hydrophobic surface: 472.408  Hydrophilic surface: 170.856
 
 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


MMs02286012
NCID-ZINC01645038