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ENAMINE-ZINC03511635

 MMsINC code: MMs01483339
Type: Neutral
Formula: C21H23NO8
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc(OC)c(OC)c(OC)c1)C
InChI:   InChI=1/C21H23NO8/c1-12(20(23)22-10-13-5-6-15-16(7-13)29-11-28-15)30-21(24)14-8-17(25-2)19(27-4)18(9-14)26-3/h5-9,12H,10-11H2,1-4H3,(H,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.414 g/mol  logS: -4.14053  SlogP: 2.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512741  Sterimol/B1: 1.969  Sterimol/B2: 5.01247  Sterimol/B3: 6.13738
  Sterimol/B4: 6.51894  Sterimol/L: 21.2041 
 
 Surface and Volume Properties
  Accessible surface: 719.719  Positive charged surface: 534.819  Negative charged surface: 184.899  Volume: 381.125
  Hydrophobic surface: 545.882  Hydrophilic surface: 173.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.